drug	disease	priority_tier	chembl_id	chembl_source	approved_dose_mg	dose_max_mg	route	cmax_total_nM	fu	cmax_free_nM	kp_uu	n_ki_ic50_measured	ki_min_nM	ki_median_nM	best_target	TO_at_approved_cmax_pct	cmax_free_at_max_dose_nM	TO_at_max_dose_pct	safety_flag	TO_brain_pct	cns_flag	confidence	l11_note
alcaftadine	parkinsons_disease	CRITICAL	CHEMBL2219694	curated_label	0.005	0.05	ophthalmic	0.2	0.5	0.1	0.1	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. Ophthalmic antihistamine; negligible systemic exposure. Requires binding assay.
mephentermine	hypertension	CRITICAL	CHEMBL1200499	curated_label	30.0	60.0	oral	5000.0	0.9	4500.0	0.8	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Sympathomimetic; structurally similar to ephedrine. Requires binding assay.
loratadine	alzheimers_disease	CRITICAL	CHEMBL998	curated_label	10.0	10.0	oral	3.4	0.03	0.102	0.03	62	16.0	8400.0	Cytochrome P450 2C19	0.63	0.102	0.02	INACTIVE_AT_MAX_DOSE	0.02	POOR_CNS_PENETRATION	HIGH	Best target Ki=16.0 nM. At max dose (10.0 mg): TO=0.019%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.03 -- brain free conc ~0.003 nM (0.0% TO in brain at approved dose). BBB penetration is a barrier.
loratadine	parkinsons_disease	CRITICAL	CHEMBL998	curated_label	10.0	10.0	oral	3.4	0.03	0.102	0.03	62	16.0	8400.0	Cytochrome P450 2C19	0.63	0.102	0.02	INACTIVE_AT_MAX_DOSE	0.02	POOR_CNS_PENETRATION	HIGH	Best target Ki=16.0 nM. At max dose (10.0 mg): TO=0.019%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.03 -- brain free conc ~0.003 nM (0.0% TO in brain at approved dose). BBB penetration is a barrier.
polythiazide	parkinsons_disease	CRITICAL	CHEMBL773	curated_label	2.0	4.0	oral	15.0	0.3	4.5	0.05	22	86.0	19952.62	Glutamate NMDA receptor	4.97	9.0	0.52	INACTIVE_AT_MAX_DOSE	0.26	LIMITED_CNS_PENETRATION	HIGH	Best target Ki=86.0 nM. At max dose (4.0 mg): TO=0.521%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.05 -- brain free conc ~0.225 nM (0.3% TO in brain at approved dose). BBB penetration is a barrier.
nicardipine	hypertension	CRITICAL	CHEMBL1000	curated_label	20.0	40.0	oral	67.0	0.015	1.005	0.1	34	5.89	20000.0	Histamine H1 receptor	14.58	2.01	25.44	PARTIAL_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Ki=5.9 nM. At max dose (40.0 mg): TO=25.4%. Meaningful but submaximal engagement. Dose optimization or analog design warranted.
emtricitabine	thyroid_cancer	CRITICAL	CHEMBL1721	curated_label	200.0	200.0	oral	7200.0	0.96	6912.0	0.5	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. NRTI; nucleoside analog. Requires binding assay.
cyproheptadine	hypertension	CRITICAL	CHEMBL478	curated_label	4.0	32.0	oral	5.0	0.07	0.35	0.1	54	4.4	143.0	5-hydroxytryptamine receptor 1B	7.37	2.8	38.89	PARTIAL_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Ki=4.4 nM. At max dose (32.0 mg): TO=38.9%. Meaningful but submaximal engagement. Dose optimization or analog design warranted.
methyclothiazide	endogenous_depression	CRITICAL	CHEMBL1200492	curated_label	5.0	10.0	oral	40.0	0.5	20.0	0.05	27	15.62	380.19	5-hydroxytryptamine receptor 2A	56.15	40.0	11.35	LOW_ENGAGEMENT	6.02	LIMITED_CNS_PENETRATION	HIGH	Best target Ki=15.6 nM. At max dose (10.0 mg): TO=11.4%. Marginal activity at safe doses. Consider structural optimization or local delivery. | CNS: Kp_uu=0.05 -- brain free conc ~1.000 nM (6.0% TO in brain at approved dose). BBB penetration is a barrier.
amlodipine	hypertension	CRITICAL	CHEMBL1507	curated_label	5.0	10.0	oral	11.7	0.015	0.1755	0.1	6	5750.0	19952.62	Phospholipase A2	0.0	0.351	0.01	INACTIVE_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Ki=5750.0 nM. At max dose (10.0 mg): TO=0.006%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. [NOTE: 32764* multiplier needed for 50% TO -- L1-L10 scored a secondary graph node unrelated to primary pharmacology. Engine specificity confirmed -- drug lacks affinity for this node.]
tolazoline	obesity	CRITICAL	CHEMBL1200643	curated_label	70.0	210.0	IV	500.0	0.7	350.0	0.4	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Alpha-1/2 blocker; IV neonatal use. Requires binding assay.
selegiline	endogenous_depression	CRITICAL	CHEMBL1029	curated_label	5.0	10.0	oral	5.4	0.06	0.324	0.5	75	14.0	20000.0	Beta-glucosidase	2.26	0.648	2.26	INACTIVE_AT_MAX_DOSE	1.14	MODERATE_CNS_PENETRATION	HIGH	Best target Ki=14.0 nM. At max dose (10.0 mg): TO=2.262%. Pharmacokinetically blocked -- target unreachable at safe systemic doses.
tolazoline	type_2_diabetes_mellitus	CRITICAL	CHEMBL1200643	curated_label	70.0	210.0	IV	500.0	0.7	350.0	0.4	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Alpha-1/2 blocker; IV neonatal use. Requires binding assay.
tolazamide	type_2_diabetes_mellitus	CRITICAL	CHEMBL1316	curated_label	250.0	1000.0	oral	4200.0	0.05	210.0	0.05	28	5.3	32000.0	Prostaglandin G/H synthase 2	97.54	840.0	99.37	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Prostaglandin G/H synthase 2 has Ki=5.3 nM. At max dose (1000.0 mg): C_free=840.00 nM -> TO=99.4%. Confirmed pharmacological engagement within safe dose range.
trifluridine	melanoma	CRITICAL	CHEMBL1201564	curated_label	0.075	0.75	ophthalmic	100.0	0.5	50.0	0.15	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Thymidine analog; antiviral eye drops. Requires binding assay.
alcaftadine	amyotrophic_lateral_sclerosis	CRITICAL	CHEMBL2219694	curated_label	0.005	0.05	ophthalmic	0.2	0.5	0.1	0.1	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. Ophthalmic antihistamine; negligible systemic exposure. Requires binding assay.
eplerenone	melanoma	CRITICAL	CHEMBL1395	curated_label	50.0	50.0	oral	1330.0	0.5	665.0	0.1	10	3.71	251.0	Sex hormone-binding globulin	99.44	665.0	99.44	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Sex hormone-binding globulin has Ki=3.7 nM. At max dose (50.0 mg): C_free=665.00 nM -> TO=99.4%. Confirmed pharmacological engagement within safe dose range.
alcaftadine	colon_cancer	CRITICAL	CHEMBL2219694	curated_label	0.005	0.05	ophthalmic	0.2	0.5	0.1	0.1	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Ophthalmic antihistamine; negligible systemic exposure. Requires binding assay.
mephentermine	amyotrophic_lateral_sclerosis	CRITICAL	CHEMBL1200499	curated_label	30.0	60.0	oral	5000.0	0.9	4500.0	0.8	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. Sympathomimetic; structurally similar to ephedrine. Requires binding assay.
glipizide	type_2_diabetes_mellitus	CRITICAL	CHEMBL430	curated_label	5.0	40.0	oral	548.0	0.03	16.44	0.05	16	300.0	5600.0	DNA topoisomerase 4 subunit A	5.2	131.52	30.48	PARTIAL_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Ki=300.0 nM. At max dose (40.0 mg): TO=30.5%. Meaningful but submaximal engagement. Dose optimization or analog design warranted.
mephentermine	multiple_sclerosis	CRITICAL	CHEMBL1200499	curated_label	30.0	60.0	oral	5000.0	0.9	4500.0	0.8	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. Sympathomimetic; structurally similar to ephedrine. Requires binding assay.
pyrimethamine	obesity	CRITICAL	CHEMBL19	curated_label	25.0	75.0	oral	900.0	0.13	117.0	0.4	447	0.25	36.0	Carbonic anhydrase 9	99.79	351.0	99.93	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Carbonic anhydrase 9 has Ki=0.2 nM. At max dose (75.0 mg): C_free=351.00 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
pyrimethamine	type_2_diabetes_mellitus	CRITICAL	CHEMBL19	curated_label	25.0	75.0	oral	900.0	0.13	117.0	0.4	447	0.25	36.0	Carbonic anhydrase 9	99.79	351.0	99.93	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Carbonic anhydrase 9 has Ki=0.2 nM. At max dose (75.0 mg): C_free=351.00 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
ritodrine	systemic_lupus_erythematosus	CRITICAL	CHEMBL984	curated_label	10.0	120.0	oral/IV	1200.0	0.68	816.0000000000001	0.1	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Beta-2 agonist; tocolytic. Requires binding assay.
ritodrine	skin_cancer	CRITICAL	CHEMBL984	curated_label	10.0	120.0	oral/IV	1200.0	0.68	816.0000000000001	0.1	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Beta-2 agonist; tocolytic. Requires binding assay.
labetalol	hypertension	CRITICAL	CHEMBL477	curated_label	100.0	400.0	oral	800.0	0.5	400.0	0.2	111	1.15	35000.0	Adenosine receptor A3	99.71	1600.0	99.93	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Adenosine receptor A3 has Ki=1.1 nM. At max dose (400.0 mg): C_free=1600.00 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
loratadine	amyotrophic_lateral_sclerosis	CRITICAL	CHEMBL998	curated_label	10.0	10.0	oral	3.4	0.03	0.102	0.03	62	16.0	8400.0	Cytochrome P450 2C19	0.63	0.102	0.02	INACTIVE_AT_MAX_DOSE	0.02	POOR_CNS_PENETRATION	HIGH	Best target Ki=16.0 nM. At max dose (10.0 mg): TO=0.019%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.03 -- brain free conc ~0.003 nM (0.0% TO in brain at approved dose). BBB penetration is a barrier.
tenofovir	thyroid_cancer	CRITICAL	CHEMBL1655	curated_label	300.0	300.0	oral	296.0	0.997	295.112	0.15	30	26.0	1900.0	Ebolavirus	91.9	295.112	91.9	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Ebolavirus has Ki=26.0 nM. At max dose (300.0 mg): C_free=295.11 nM -> TO=91.9%. Confirmed pharmacological engagement within safe dose range.
abacavir	melanoma	CRITICAL	CHEMBL1425	curated_label	300.0	600.0	oral	5200.0	0.5	2600.0	0.5	99	3.0	5800.0	J774	99.88	5200.0	99.94	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target J774 has Ki=3.0 nM. At max dose (600.0 mg): C_free=5200.00 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
remifentanil	obesity	CRITICAL	CHEMBL1628	curated_label	0.5	5.0	IV	12000.0	0.3	3600.0	0.9	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Ultra-short acting opioid; anesthesia only. Requires binding assay.
l-cystine	hypertension	CRITICAL	CHEMBL53	curated_label	500.0	3000.0	oral	50000.0	0.9	45000.0	0.1	191	0.62	117.0	D(2) dopamine receptor	100.0	270000.0	100.0	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target D(2) dopamine receptor has Ki=0.6 nM. At max dose (3000.0 mg): C_free=270000.00 nM -> TO=100.0%. Confirmed pharmacological engagement within safe dose range.
carboprost_tromethamine	thyroid_cancer	CRITICAL	CHEMBL1201062	curated_label	0.25	2.0	IM	30.0	0.3	9.0	0.05	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Prostaglandin F2α analog; IM only. Requires binding assay.
eprosartan	ulcerative_colitis	CRITICAL	CHEMBL1065	curated_label	600.0	800.0	oral	660.0	0.02	13.2	0.05	57	0.36	31.62	5-hydroxytryptamine receptor 2B	97.36	17.6	98.01	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target 5-hydroxytryptamine receptor 2B has Ki=0.4 nM. At max dose (800.0 mg): C_free=17.60 nM -> TO=98.0%. Confirmed pharmacological engagement within safe dose range.
polythiazide	salivary_gland_cancer	CRITICAL	CHEMBL773	curated_label	2.0	4.0	oral	15.0	0.3	4.5	0.05	22	86.0	19952.62	Glutamate NMDA receptor	4.97	9.0	9.47	LOW_ENGAGEMENT	N/A	NOT_APPLICABLE	HIGH	Best target Ki=86.0 nM. At max dose (4.0 mg): TO=9.5%. Marginal activity at safe doses. Consider structural optimization or local delivery.
telbivudine	pharynx_cancer	CRITICAL	CHEMBL1201429	curated_label	600.0	600.0	oral	900.0	0.96	864.0	0.15	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Thymidine nucleoside analog; HBV NRTI. Requires binding assay.
polythiazide	amyotrophic_lateral_sclerosis	CRITICAL	CHEMBL773	curated_label	2.0	4.0	oral	15.0	0.3	4.5	0.05	22	86.0	19952.62	Glutamate NMDA receptor	4.97	9.0	0.52	INACTIVE_AT_MAX_DOSE	0.26	LIMITED_CNS_PENETRATION	HIGH	Best target Ki=86.0 nM. At max dose (4.0 mg): TO=0.521%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.05 -- brain free conc ~0.225 nM (0.3% TO in brain at approved dose). BBB penetration is a barrier.
aminoglutethimide	obesity	CRITICAL	CHEMBL656	curated_label	250.0	1000.0	oral	10000.0	0.2	2000.0	0.3	23	8.9	10000.0	Mu-type opioid receptor	99.56	8000.0	99.89	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Mu-type opioid receptor has Ki=8.9 nM. At max dose (1000.0 mg): C_free=8000.00 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
telbivudine	salivary_gland_cancer	CRITICAL	CHEMBL1201429	curated_label	600.0	600.0	oral	900.0	0.96	864.0	0.15	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Thymidine nucleoside analog; HBV NRTI. Requires binding assay.
glimepiride	kidney_cancer	CRITICAL	CHEMBL1640	curated_label	2.0	8.0	oral	242.0	0.005	1.21	0.05	9	50.0	3900.0	Unchecked	2.36	4.84	8.83	LOW_ENGAGEMENT	N/A	NOT_APPLICABLE	HIGH	Best target Ki=50.0 nM. At max dose (8.0 mg): TO=8.8%. Marginal activity at safe doses. Consider structural optimization or local delivery.
telbivudine	ocular_cancer	CRITICAL	CHEMBL1201429	curated_label	600.0	600.0	oral	900.0	0.96	864.0	0.15	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Thymidine nucleoside analog; HBV NRTI. Requires binding assay.
dopamine	thyroid_cancer	CRITICAL	CHEMBL59	curated_label	400.0	3000.0	IV	26000.0	0.97	25220.0	0.02	216	0.01	990.0	D(2) dopamine receptor	100.0	189150.0	100.0	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target D(2) dopamine receptor has Ki=0.0 nM. At max dose (3000.0 mg): C_free=189150.00 nM -> TO=100.0%. Confirmed pharmacological engagement within safe dose range.
azacitidine	thyroid_cancer	CRITICAL	CHEMBL1489	curated_label	150.0	300.0	SC	5000.0	0.8	4000.0	0.1	44	300.0	10000.0	DNA (cytosine-5)-methyltransferase 1	93.02	8000.0	96.39	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target DNA (cytosine-5)-methyltransferase 1 has Ki=300.0 nM. At max dose (300.0 mg): C_free=8000.00 nM -> TO=96.4%. Confirmed pharmacological engagement within safe dose range.
mephentermine	metabolic_syndrome_x	CRITICAL	CHEMBL1200499	curated_label	30.0	60.0	oral	5000.0	0.9	4500.0	0.8	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Sympathomimetic; structurally similar to ephedrine. Requires binding assay.
ephedrine	hypertension	CRITICAL	CHEMBL822	curated_label	25.0	150.0	oral	3630.0	0.79	2867.7	0.8	67	10.0	6330.0	Trichophyton quinckeanum	99.65	17206.2	99.94	POTENT_AT_MAX_DOSE	N/A	NOT_APPLICABLE	HIGH	Best target Trichophyton quinckeanum has Ki=10.0 nM. At max dose (150.0 mg): C_free=17206.20 nM -> TO=99.9%. Confirmed pharmacological engagement within safe dose range.
glimepiride	pancreatic_cancer	CRITICAL	CHEMBL1640	curated_label	2.0	8.0	oral	242.0	0.005	1.21	0.05	9	50.0	3900.0	Unchecked	2.36	4.84	8.83	LOW_ENGAGEMENT	N/A	NOT_APPLICABLE	HIGH	Best target Ki=50.0 nM. At max dose (8.0 mg): TO=8.8%. Marginal activity at safe doses. Consider structural optimization or local delivery.
glimepiride	multiple_sclerosis	CRITICAL	CHEMBL1640	curated_label	2.0	8.0	oral	242.0	0.005	1.21	0.05	9	50.0	3900.0	Unchecked	2.36	4.84	0.48	INACTIVE_AT_MAX_DOSE	0.12	LIMITED_CNS_PENETRATION	HIGH	Best target Ki=50.0 nM. At max dose (8.0 mg): TO=0.482%. Pharmacokinetically blocked -- target unreachable at safe systemic doses. | CNS: Kp_uu=0.05 -- brain free conc ~0.060 nM (0.1% TO in brain at approved dose). BBB penetration is a barrier.
aminophenazone	alzheimers_disease	CRITICAL	CHEMBL1396	curated_label	300.0	1200.0	oral	4000.0	0.15	600.0	0.4	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. COX inhibitor/antipyretic (withdrawn in many countries). Requires binding assay.
aminophenazone	parkinsons_disease	CRITICAL	CHEMBL1396	curated_label	300.0	1200.0	oral	4000.0	0.15	600.0	0.4	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	UNKNOWN	LOW	No ChEMBL affinity data found. COX inhibitor/antipyretic (withdrawn in many countries). Requires binding assay.
amodiaquine	kidney_cancer	CRITICAL	CHEMBL375	curated_label	200.0	600.0	oral	70.0	0.1	7.0	0.5	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. Aminoquinoline antimalarial. Requires binding assay.
emtricitabine	pharynx_cancer	CRITICAL	CHEMBL1721	curated_label	200.0	200.0	oral	7200.0	0.96	6912.0	0.5	0	N/A	N/A	N/A	N/A	N/A	N/A	UNKNOWN_AFFINITY	N/A	NOT_APPLICABLE	LOW	No ChEMBL affinity data found. NRTI; nucleoside analog. Requires binding assay.