jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Candidacidal activity against Candida albicans CAF4-2 having ssa2delta mutation assessed as cell death below 31.5 uM treated for 1 hr measured after 48 hrs by microdilution plate assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1255793
- Molecule type: Protein
- Molecular weight: 1564.74
- Heavy atoms: 112
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 22
- TPSA: 725.69
- LogP: -7.34
- Rotatable bonds: 51
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## 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: C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL500455
- Molecule type: Protein
- Molecular weight: 1564.83
- Heavy atoms: 112
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 22
- TPSA: 691.55
- LogP: -5.62
- Rotatable bonds: 53
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2022040
- Molecule type: Small molecule
- Molecular weight: 653.53
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.06
- LogP: 3.75
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 639; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2024059
- Molecule type: Small molecule
- Molecular weight: 639.5
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.06
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ALK degradation in human Kelly cells at 100 nM after 16 hrs in presence of ALK inhibitor TAE684 by immunoblot method
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4213986
- Molecule type: Small molecule
- Molecular weight: 1002.59
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 239.59
- LogP: 5.74
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## 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: COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4217325
- Molecule type: Small molecule
- Molecular weight: 961.5
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 242.83
- LogP: 3.59
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Intestinal-type alkaline phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3797468
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.72
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5660; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1814398
- Molecule type: Small molecule
- Molecular weight: 453.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.72
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in presence of 50% human serum
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL210621
- Molecule type: Small molecule
- Molecular weight: 552.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 134.13
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL209064
- Molecule type: Small molecule
- Molecular weight: 556.49
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 134.13
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antischistosomal activity against Schistosoma japonicum infected in mouse at 50 mg/kg/day, po treated for 5 days measured after day 5 post last dose by ELISA
- Assay organism: Schistosoma japonicum
- Target name: Schistosoma japonicum
- Target type: ORGANISM
- Target organism: Schistosoma japonicum

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Oc2ccc(NC(=S)Oc3ccc(O)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4294586
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.86
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## 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: Oc1ccc(OC(=S)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4286277
- Molecule type: Small molecule
- Molecular weight: 405.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 5.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against PTEN deficient human MDA-MB-468 cells after 6 days by alamar blue 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: CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2018215
- Molecule type: Small molecule
- Molecular weight: 426.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.66
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2018219
- Molecule type: Small molecule
- Molecular weight: 407.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.66
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL342357
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1813525
- Molecule type: Small molecule
- Molecular weight: 318.13
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against human NCI-H2122 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2122
- Target name: NCI-H2122
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL3237591
- Molecule type: Small molecule
- Molecular weight: 592.5
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 203.24
- LogP: 3.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells in hypoxic condition after 4 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3c(C(C)=O)cccc43)[nH]c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL568792
- Molecule type: Small molecule
- Molecular weight: 537.96
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccc(S(C)(=O)=O)cc43)cc2c1
- Properties:
- ChEMBL ID: CHEMBL583664
- Molecule type: Small molecule
- Molecular weight: 541.07
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.73
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to alpha-2 adrenergic receptor by displacement of [3H]clonidine
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2c(c1)CNCC(F)C2
- Properties:
- ChEMBL ID: CHEMBL316704
- Molecule type: Small molecule
- Molecular weight: 190.22
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.82
- LogP: 1.54
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(c1Cl)CNCCC2
- Properties:
- ChEMBL ID: CHEMBL38681
- Molecule type: Small molecule
- Molecular weight: 216.11
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCC1CN(C2CCC2)CCO1
- Properties:
- ChEMBL ID: CHEMBL496361
- Molecule type: Small molecule
- Molecular weight: 291.39
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1OCC1CN(C(C)C)CCO1
- Properties:
- ChEMBL ID: CHEMBL495543
- Molecule type: Small molecule
- Molecular weight: 279.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 2.57
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
- Properties:
- ChEMBL ID: CHEMBL1684128
- Molecule type: Small molecule
- Molecular weight: 525.74
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 28.18
- LogP: 6.21
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.9; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn2)c1-3
- Properties:
- ChEMBL ID: CHEMBL1684024
- Molecule type: Small molecule
- Molecular weight: 631.65
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 49.66
- LogP: 6.91
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2144069
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.81
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7649.18; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5401883
- Molecular weight: 498.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.61
- LogP: 1.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## 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: N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3605410
- Molecule type: Small molecule
- Molecular weight: 379.26
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.01
- LogP: 2.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1