jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in cynomolgus monkey liver microsomes treated with [14C]-rivoglitazone at 20 uM after 2 hrs by radio-HPLC/LC-MS/MS analysis in presence of NADPH-generating system/SAM
- Assay organism: Macaca fascicularis
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(COc3ccc(CC(C(N)=O)[S+](C)[O-])cc3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL3526829
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.43
- LogP: 1.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(COc3ccc(CC(C(N)=O)S(C)(=O)=O)cc3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL3526211
- Molecule type: Small molecule
- Molecular weight: 417.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.51
- LogP: 1.6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5646523
- Molecular weight: 519.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.9
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1961; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(/C=N/NC3=NS(=O)(=O)c4ccccc43)c(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5639588
- Molecular weight: 506.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 148.87
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LCLC-103H cells after 96 hrs by crystal violet staining
- Assay organism: Homo sapiens
- Assay cell type: LCLC-103H
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc(N)c2c(n1)[nH]c1c3ccccc3ccc12
- Properties:
- ChEMBL ID: CHEMBL555041
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.94
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9670; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: Nc1cc(N2CCCC2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL549844
- Molecule type: Small molecule
- Molecular weight: 371.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVECs assessed as growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL1789533
- Molecule type: Small molecule
- Molecular weight: 500.09
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.68
- LogP: 4.2
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## 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 IC50; relation =; value 5570; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C.Cl
- Properties:
- ChEMBL ID: CHEMBL2283005
- Molecule type: Small molecule
- Molecular weight: 449.95
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against PC-3 cancer cells
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CS)NCCCCCC(=O)Nc1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL178202
- Molecule type: Small molecule
- Molecular weight: 331.44
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL178456
- Molecule type: Small molecule
- Molecular weight: 331.44
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of p53 harboring G249T mutant in human Mahlavu cells assessed as upregulation of p53 acetylation at Lys382 residue at 5 uM incubated for 72 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## 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: FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4861159
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.74
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against rhinoviral 4 serotype in a plaque inhibition assay using monolayers of M-HeLa cells
- Assay organism: Human rhinovirus sp.
- Assay cell type: HeLa
- Target name: Human rhinovirus sp.
- Target type: ORGANISM
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(Cl)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL51383
- Molecule type: Small molecule
- Molecular weight: 370.77
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.86
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cc1cc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL48774
- Molecule type: Small molecule
- Molecular weight: 369.78
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2 by flash plate based radioactive enzyme assay
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
- Properties:
- ChEMBL ID: CHEMBL1630112
- Molecule type: Small molecule
- Molecular weight: 596.09
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.16
- LogP: 8.31
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.9; units nM; pChEMBL 8.31

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL1630113
- Molecule type: Small molecule
- Molecular weight: 606.06
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.3
- LogP: 8.24
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T790M double mutant after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4068047
- Molecule type: Small molecule
- Molecular weight: 593.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(CCN(C)C)c4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4082515
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.97
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## 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: Antiproliferative activity against human GTL16 cells after 72 hrs by tetrazolium-based colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: GTL 16
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL438696
- Molecule type: Small molecule
- Molecular weight: 538.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.09
- LogP: 4.33
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4ccccc4F)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL254879
- Molecule type: Small molecule
- Molecular weight: 522.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.23
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV1 at 40 ug/ml
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H](COC(C)=O)Oc2ccc(C[C@@H]3[C@@H](Cc4ccc(OC(C)=O)c(OC)c4)CO[C@H]3OC(C)=O)cc2OC)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL455263
- Preferred name: SESQUIPINSAPOL C TETRAACETATE
- Molecule type: Small molecule
- Molecular weight: 708.76
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 151.35
- LogP: 5.05
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- 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: COc1cc(C[C@H]2COC(O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL514546
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EZH2 in human ASPC1 cells assessed as effect on IRF1 mRNA level after 6 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL2204995
- Molecule type: Small molecule
- Molecular weight: 541.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
- Properties:
- ChEMBL ID: CHEMBL118105
- Molecule type: Small molecule
- Molecular weight: 566.67
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 126.82
- LogP: 4.22
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL299944
- Molecule type: Small molecule
- Molecular weight: 510.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.75
- LogP: 3.87
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino mouse assessed as inhibition of myoclonic jerks against subcutaneous pentylenetetrazole-induced seizures at 30 to 100 mg/kg, ip administered 0.5 hrs to 3 hrs prior to PTZ induction
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## 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: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incubated for 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: COc1cccc(-c2[nH]c3ccccc3c2C2(c3cc(OC)c(OC)c(OC)c3)COC2)c1
- Properties:
- ChEMBL ID: CHEMBL5399903
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.94
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## 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 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: COc1cc(C2(c3c(-c4ccc(C)cc4)[nH]c4cc(Br)ccc34)COC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5413015
- Molecular weight: 508.41
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.77