jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
- Properties:
- ChEMBL ID: CHEMBL945
- Preferred name: AMILORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.63
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 156.79
- LogP: -1.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
- Properties:
- ChEMBL ID: CHEMBL119443
- Preferred name: ERGONOVINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4084907
- Preferred name: BIMIRALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 411.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(/C=C\c2cc3ccc(Cl)cc3nc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3741291
- Molecule type: Small molecule
- Molecular weight: 368.19
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 6.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16130; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HuCCa1 cells assessed as reduction in cell viability after 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HuCC-A1
- Target name: HuCC-A1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1n(S(=O)(=O)c2ccccc2C(F)(F)F)ccn1S(=O)(=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4435204
- Molecule type: Unknown
- Molecular weight: 500.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.21
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62900; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=c1n(S(=O)(=O)c2cc(F)cc(F)c2)ccn1S(=O)(=O)c1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4538268
- Molecule type: Unknown
- Molecular weight: 436.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.21
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to pig brain tubulin polymerization measured every 1 mins of 60 mins by fluorescence assay
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2181004
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.25
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6490; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cccc(F)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL2181009
- Molecule type: Small molecule
- Molecular weight: 465.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of lactate efflux in human NCI-H358 cells expressing high MCT4 and low MCT1 xenografted in C57/BL6 mouse assessed as decrease in intracellular tumor lactate accumulation at 100 mg/kg,po BID and measured after 2 hrs by Dialysis method
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5265956
- Molecular weight: 457.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.25
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL5276884
- Molecular weight: 473.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.48
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
- Properties:
- ChEMBL ID: CHEMBL1911272
- Molecule type: Small molecule
- Molecular weight: 517.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 5.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1911281
- Molecule type: Small molecule
- Molecular weight: 579.6
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 6.12
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HeLa cells at 20 uM after 24 hrs by Trypan blue assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL565795
- Molecule type: Small molecule
- Molecular weight: 612.15
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.73
- LogP: 5.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL565810
- Molecule type: Small molecule
- Molecular weight: 577.71
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.73
- LogP: 5.21
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant caspase1 upto 50 uM
- Assay organism: Homo sapiens
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)[C@@H](COC(=O)Nc2c(F)cc(F)cc2Br)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL437308
- Molecule type: Small molecule
- Molecular weight: 657.42
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL207102
- Molecule type: Small molecule
- Molecular weight: 576.99
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: D4
- Target name: Folate receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL225071
- Preferred name: RALTITREXED
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.69
- LogP: 1.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 746; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL225072
- Preferred name: PEMETREXED
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL81262
- Molecule type: Small molecule
- Molecular weight: 453.29
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 6.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1002; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1cc(F)ccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL79576
- Molecule type: Small molecule
- Molecular weight: 417.31
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo DOPA accumulation in non pretreated rat striatum system by subcutaneous administration; I denotes inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2c(OC)cccc2[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL157937
- Molecule type: Small molecule
- Molecular weight: 275.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL155481
- Molecule type: Small molecule
- Molecular weight: 303.49
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Alpha-1 adrenergic receptor in rat cortex membrane
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL136458
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.27
- LogP: 3.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 123; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(C)=O)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL136561
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.81
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carnitine O-palmitoyltransferase 1, liver isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3431563
- Molecule type: Small molecule
- Molecular weight: 436.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 107.65
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78.6; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3431765
- Molecule type: Small molecule
- Molecular weight: 553.45
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)C(C(C)[N+](=O)[O-])N(C)c1c-2ccc2cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL4216249
- Molecule type: Small molecule
- Molecular weight: 422.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.3
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37200; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4
- Properties:
- ChEMBL ID: CHEMBL4212470
- Molecule type: Small molecule
- Molecular weight: 485.47
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.98