jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Bone morphogenetic protein receptor type-1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL3545360
- Preferred name: ASP-3026
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 580.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 115.82
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL300138
- Preferred name: ENZASTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 515.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Saimiri
- Target type: ORGANISM
- Target organism: Saimiri

## Reference Molecule A
- Canonical SMILES: CN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3249323
- Molecule type: Small molecule
- Molecular weight: 387.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 6.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- 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: FC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2
- Properties:
- ChEMBL ID: CHEMBL3249320
- Molecule type: Small molecule
- Molecular weight: 427.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 7.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human TK10 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: TK-10
- Target name: TK-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL2436874
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 1.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436883
- Molecule type: Small molecule
- Molecular weight: 319.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.42
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumour of Kunming mouse implanted with H22 cells at 2 mg/kg, iv and measured up to 24 hrs by FMT assay
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCc5cn(CCSSCCn6cc(COc7ccc(C8=C9C(C)=CC(/C=C/c%10ccc(N(C)C)cc%10)=[N+]9[B-](F)(F)n9c(/C=C/c%10ccc(N(C)C)cc%10)cc(C)c98)cc7)nn6)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL4782715
- Molecule type: Unknown
- Molecular weight: 1975.48
- Heavy atoms: 126
- Hydrogen bond acceptors: 18
- TPSA: 176.08
- LogP: 18.53
- Rotatable bonds: 45
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.01

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCc5cn(CCCCCCn6cc(COc7ccc(C8=C9C(C)=CC(/C=C/c%10ccc(N(C)C)cc%10)=[N+]9[B-](F)(F)n9c(/C=C/c%10ccc(N(C)C)cc%10)cc(C)c98)cc7)nn6)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL4748711
- Molecule type: Unknown
- Molecular weight: 1939.4
- Heavy atoms: 126
- Hydrogen bond acceptors: 16
- TPSA: 176.08
- LogP: 18.71
- Rotatable bonds: 45
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@]23SSS[C@]1(C)C(=O)N2[C@@H]1Nc2ccccc2C1(C12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(CO)SSS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL5559094
- Molecular weight: 776.99
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 165.99
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@]23SSS[C@]1(CO)C(=O)N2[C@H]1Nc2ccccc2C1(C12c4ccccc4N[C@H]1N1C(=O)[C@@]4(CO)SSS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL5559523
- Molecular weight: 792.99
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 186.22
- LogP: 0.57
- Rotatable bonds: 3
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1651081
- Preferred name: GUMOSIDE A
- Molecule type: Small molecule
- Molecular weight: 692.76
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 217.97
- LogP: 0.2
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.14

## 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=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1651083
- Preferred name: CAUFEROSIDE
- Molecule type: Small molecule
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 159.05
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
- Assay organism: Staphylococcus aureus
- Target name: DNA gyrase subunit A
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1774147
- Molecule type: Small molecule
- Molecular weight: 418.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.35
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1c(N2CC[C@@H]([C@H](C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1774264
- Molecule type: Small molecule
- Molecular weight: 464.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.36
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Escherichia coli assessed as induction of reverse mutation by Ames test
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5172865
- Molecular weight: 764.88
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.27
- LogP: 4.72
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=c1ccc2c([C@@H](O)CNCCCCO)ccc(O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5201712
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 105.58
- LogP: 0.63
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human MCF7 cells assessed as formation of autolysosomes at 2 uM after 48 hrs by TEM analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc6nc7cc(C(=O)NCCN(C)C)ccc7nc6c(C)c5C=C[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5597909
- Molecular weight: 648.89
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.42
- LogP: 8
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## 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: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL54804
- Preferred name: PRISTIMERIN
- Molecule type: Small molecule
- Molecular weight: 464.65
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human DU-145 cells assessed as reduction in cell viability measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCCCCCCCCCCCC)[nH]c(=O)/c1=C/c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4783249
- Molecule type: Unknown
- Molecular weight: 494.72
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 5.82
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCCCCCC)[nH]c(=O)/c1=C/c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL4796022
- Molecule type: Unknown
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human JMV2 cells assessed as increase in caspase-3/7 activation at 10 uM incubated for 48 hrs by luminometric caspase-glo 3/7 assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc3ccccc3c2)nc1
- Properties:
- ChEMBL ID: CHEMBL4525323
- Molecule type: Unknown
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 4.01
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## 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: CN(CCNCc1ccccn1)CCNCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4575344
- Molecule type: Unknown
- Molecular weight: 299.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 1.29
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat brain cytosolic cAMP phosphodiesterase (Inactive)
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc(OCC)c2c(=O)c(O)c(-c3ccc(OCC)c(OCC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL18315
- Molecule type: Small molecule
- Molecular weight: 414.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 4.76
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)Oc1cc(OC(=O)CC)c2c(=O)c(OC(=O)CC)c(-c3ccc(OC(=O)CC)c(OC(=O)CC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL18277
- Molecule type: Small molecule
- Molecular weight: 582.56
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 161.71
- LogP: 5.04
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human CYP51 T314I mutant expressed in Escherichia coli at inhibitor/enzyme ratio 50/1 incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4128615
- Molecule type: Small molecule
- Molecular weight: 599.45
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.73
- LogP: 7.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(OCC(F)(F)F)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4128732
- Molecule type: Small molecule
- Molecular weight: 620.39
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.07
- LogP: 7.16
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at MTL receptor in rabbit duodenum homogenate
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Duodenum
- Target name: Motilin receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)C(N)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL497004
- Molecule type: Protein
- Molecular weight: 516.64
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 147.54
- LogP: 2.63
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCCC(=O)CCNC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL526496
- Molecule type: Small molecule
- Molecular weight: 564.73
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 150.62
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV infected in human Huh-7 cells assessed as reduction in viral replication
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL295124
- Preferred name: BERBERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7870; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3792981
- Molecule type: Small molecule
- Molecular weight: 780.99
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 218.99
- LogP: 1.68
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.68