jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pD2
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5HT3 receptor in voltage-stimulated guinea pig left atrium assessed as positive inotropic potency at 100 uM
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: NC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL493183
- Molecule type: Small molecule
- Molecular weight: 327.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.87
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## 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 pD2; comment Not Active

## Query Molecule B
- Canonical SMILES: Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12
- Properties:
- ChEMBL ID: CHEMBL503987
- Molecule type: Small molecule
- Molecular weight: 351.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.35
- LogP: 2.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Coagulation factor Xa
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Br)c3)cc3c(O)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL92983
- Molecule type: Small molecule
- Molecular weight: 477.36
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 104.13
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 117; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(Cn2c(C(=O)NNS(=O)(=O)c3ccccc3)cc3c(O)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL91917
- Molecule type: Small molecule
- Molecular weight: 463.52
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 150.3
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of biotinylated co-activator SRC1-4 peptide recruitment by alphascreen assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4455520
- Molecule type: Unknown
- Molecular weight: 565.46
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 5.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4830; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4439690
- Molecule type: Unknown
- Molecular weight: 563.49
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 5.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DEPTOR in human RPMI8226 cells assessed as upregulation of mTORC1-dependant p21 expression at 0.5 to 2 uM after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: DEP domain-containing mTOR-interacting protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)N(N=C1C(Cl)=C(Cl)C(Cl)=C1Cl)C(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4080997
- Molecule type: Small molecule
- Molecular weight: 476.09
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.74
- LogP: 6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## 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: FC(F)(F)c1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4077014
- Molecule type: Small molecule
- Molecular weight: 375.99
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 5.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human mGlu4 receptor
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Cc2ccccc2Cl)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1223384
- Molecule type: Small molecule
- Molecular weight: 386.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.72

## 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 237; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1223083
- Molecule type: Small molecule
- Molecular weight: 387.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.16
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4086143
- Preferred name: PF-06840003
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 232.21
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 1.44
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4061767
- Molecule type: Small molecule
- Molecular weight: 232.21
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 1.44
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Homo sapiens (human) MDA-MB-231 cells at 50 uM after 72 hr
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: COc1ccc2cc3c(/N=C/OC[C@@H](O)[C@H](O)[C@@H](O)C=O)n[nH]c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2260647
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 150.15
- LogP: 0.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to hERG potassium channel
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL215050
- Molecule type: Small molecule
- Molecular weight: 409.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.49
- LogP: 3.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1650; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: COc1ccc2c(OC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL383997
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.6
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human NCI-H82 cells xenografted in athymic nu/nu nude mouse assessed as increase in cleaved PARP1 protein expression level at 100 mg/kg, po measured up to 24 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: NCI-H82
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL483158
- Preferred name: ALISERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.93
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.93
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## 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: CCC(=O)n1nc(C)cc1Nc1cc(N2CCN(CC)CC2)nc(N[C@H]2CCN(C(=O)c3ccc(Cl)cc3F)C2)n1
- Properties:
- ChEMBL ID: CHEMBL5093230
- Molecule type: Unknown
- Molecular weight: 584.1
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 111.52
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zika virus
- Assay organism: Zika virus
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: COc1cccc(Cn2c3ccc(-c4cccc(C(=N)N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4446364
- Molecule type: Unknown
- Molecular weight: 523.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 113.9
- LogP: 6.75
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.14

## 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 EC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COc1cccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4874402
- Molecule type: Unknown
- Molecular weight: 555.64
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 131.38
- LogP: 6.37
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CN2C(=O)C=CC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3357188
- Molecule type: Small molecule
- Molecular weight: 345.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1340; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: COc1cc(O)c(C(=O)OC(C)C)c(CCCN2C(=O)C=CC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3357189
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 1.82
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
- Properties:
- ChEMBL ID: CHEMBL4086340
- Molecule type: Small molecule
- Molecular weight: 563.67
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 104.5; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: COc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
- Properties:
- ChEMBL ID: CHEMBL4101852
- Molecule type: Small molecule
- Molecular weight: 522.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human MHCC97 cells xenografted in SCID mouse assessed as decrease in tumor size at 20 mg/kg, ip administered once every 3 days and measured after 10 days
- Assay organism: Mus musculus
- Assay cell type: MHCC97
- Target name: MHCC97
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL463499
- Molecule type: Small molecule
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against chinese hamster D4 cells expressing human folate receptor beta after 96 hrs by celltiter-blue cell viability assay
- Assay organism: Cricetulus griseus
- Assay cell type: D4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL490934
- Molecule type: Small molecule
- Molecular weight: 458.5
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 175.47
- LogP: 1.79
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL491104
- Molecule type: Small molecule
- Molecular weight: 472.52
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 175.47
- LogP: 2.18
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccccc1)N1CCN(CCn2ccc3cnccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4174430
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 790; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: O=C(Oc1ccccc1)N1CCC(CCCCn2ccc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4167061
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.47
- LogP: 5.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.75