jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM1
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL460472
- Molecule type: Small molecule
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2031893
- Molecule type: Small molecule
- Molecular weight: 528.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS CoV-2 main protease
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL487392
- Preferred name: KORUPENSAMINE A
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2520; units nM; pChEMBL 5.6
- type IC50; relation =; value 71890; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2315036
- Molecule type: Small molecule
- Molecular weight: 507.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3355813
- Molecule type: Small molecule
- Molecular weight: 502.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.22
- LogP: 3.72
- Rotatable bonds: 4
- 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 = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3355391
- Molecule type: Small molecule
- Molecular weight: 348.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of DNA damage in human PBMC assessed as gamma-H2AX foci formation at 0.1 to 1 uM after 2 hrs by confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnc2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL4079995
- Molecule type: Small molecule
- Molecular weight: 404.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.01
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## 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: COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4083140
- Molecule type: Small molecule
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.66
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 48 hrs by MTS assay
- 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: CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O)c(O)c4oc23)O1
- Properties:
- ChEMBL ID: CHEMBL5426411
- Molecular weight: 326.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(C)(O)CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12
- Properties:
- ChEMBL ID: CHEMBL5435685
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hepatoprotective activity in WD/CCl4-induced nonalcoholic steatohepatitis C57BL/6 mouse assessed as decrease in liver LDH level at 20 mg/kg,po administration once daily for 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5556772
- Molecular weight: 479.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 6.89
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.27

## 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: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL566315
- Preferred name: OBETICHOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 420.63
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells at IC80 using p-tyramine as substrate incubated for 20 mins followed by increase in substrate concentration up to 1 mM and measured after 300 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4450595
- Molecule type: Unknown
- Molecular weight: 306.15
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## 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(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4439889
- Molecule type: Unknown
- Molecular weight: 289.7
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 3.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity activity against human HAEC cells after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HAEC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1079935
- Preferred name: AMPEROZIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 401.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL585145
- Molecule type: Small molecule
- Molecular weight: 368.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.69
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
- Assay organism: Homo sapiens
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL997
- Preferred name: IBANDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.23
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 138.53
- LogP: 0.5
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 195; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: O=P(O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1160571
- Preferred name: PYROPHOSPHORIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 177.97
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 124.29
- LogP: -0.81
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 in presence of S9 fraction upto 25 uM by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(Oc1ccccc1)c1cc(C(=O)O)cc2sc(N)nc12
- Properties:
- ChEMBL ID: CHEMBL5400903
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.44
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## 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: COCC(Oc1ccccc1)c1cc(C(=O)O)cc2sc(N)nc12
- Properties:
- ChEMBL ID: CHEMBL5421306
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.67
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of MELK
- Assay organism: Homo sapiens
- Target name: Maternal embryonic leucine zipper kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1cc2cc(C[C@@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
- Properties:
- ChEMBL ID: CHEMBL4531220
- Preferred name: BI 3047
- Molecule type: Unknown
- Molecular weight: 515.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.14
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL4228713
- Preferred name: A-1211212
- Molecule type: Small molecule
- Molecular weight: 896.51
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 9.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
- Assay cell type: CHO-K1
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL10635
- Molecule type: Small molecule
- Molecular weight: 474.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL10948
- Molecule type: Small molecule
- Molecular weight: 459.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.46
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2.2.15 cells assessed as reduction in cell viability at 100 uM incubated for 4 days prior to compound washout followed by compound addition and measured after 4 days by CCK8 assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HepG2 2.2.15
- Target name: HepG2 2.2.15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(-c2cccc(F)c2)nc1NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4779867
- Molecule type: Unknown
- Molecular weight: 339.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.69

## 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: CC(C)Cc1sc(-c2nccs2)nc1C(=O)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4787475
- Molecule type: Unknown
- Molecular weight: 361.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at rat CRTH2 receptor assessed as inhibition of calcium flux by cell-based FLIPR assay
- Assay organism: Rattus norvegicus
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2386079
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 62.54
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## 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: O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2385902
- Molecule type: Small molecule
- Molecular weight: 405.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 78.33
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL607348
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.38
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 881; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(OC)[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL607347
- Molecule type: Small molecule
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.72
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.71