jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human leukocyte elastase was determined
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL66128
- Molecule type: Protein
- Molecular weight: 610.58
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 168.13
- LogP: 2.73
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.81; units nM; pChEMBL 9.09

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
- Properties:
- ChEMBL ID: CHEMBL354883
- Molecule type: Protein
- Molecular weight: 499.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.2
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of G9a by Thioglo assay
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL576260
- Molecule type: Small molecule
- Molecular weight: 345.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
- Properties:
- ChEMBL ID: CHEMBL585180
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Max lowering
- Label type: binary
- Binary semantics: activity
- Assay description: Maximum lowering of blood glucose when 100 mg/kg of the drug administered orally was reported by rat glucose tolerance test; Inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL421296
- Molecule type: Small molecule
- Molecular weight: 116.12
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: -0.05
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.36

## 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 Max lowering; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC1(CCC(=O)OC)CO1
- Properties:
- ChEMBL ID: CHEMBL68375
- Molecule type: Small molecule
- Molecular weight: 326.52
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 5.8
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 72 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCCO)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL157617
- Molecule type: Small molecule
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(OC(C)=O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL238403
- Molecule type: Small molecule
- Molecular weight: 362.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 2.95
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human IMR32 cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4459652
- Molecule type: Unknown
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.74
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.48

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COCc1cc(CN(C)C2CCCCC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL4549657
- Molecule type: Unknown
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar Han rat assessed as induction of slight lethargy at 5 mg/kg, iv after 0.25 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21.Cl
- Properties:
- ChEMBL ID: CHEMBL4074189
- Molecule type: Small molecule
- Molecular weight: 539.96
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.17
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.58

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

## Query Molecule B
- Canonical SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21.Cl
- Properties:
- ChEMBL ID: CHEMBL4081981
- Molecule type: Small molecule
- Molecular weight: 540.41
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.32
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells harboring KRAS mutant incubated for 72 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: O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21
- Properties:
- ChEMBL ID: CHEMBL5172138
- Molecular weight: 276.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 662; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL5196686
- Molecular weight: 408.84
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.64
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hepatoprotective activity against D-GaIN/TNFalpha -induced cell death in mouse hepatocyte assessed as inhibition of cell death
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL515706
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60900; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5284510
- Molecular weight: 504.71
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.22
- LogP: 4
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C
- Properties:
- ChEMBL ID: CHEMBL274797
- Molecule type: Small molecule
- Molecular weight: 307.74
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.83

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4439052
- Molecule type: Unknown
- Molecular weight: 303.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HeLa cells assessed as inhibition of cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C(=O)OC)C1CC(=O)C=CC12OCC(=O)N2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5203119
- Molecular weight: 421.83
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.21
- LogP: 1.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C1C=CC2(C=C1)OCC(=O)N2Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5182542
- Molecular weight: 324.16
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding activity against cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand.
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(N)Cc1c2ccoc2c(Br)c2ccoc12
- Properties:
- ChEMBL ID: CHEMBL149024
- Molecule type: Small molecule
- Molecular weight: 294.15
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.3
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.04; units nM; pChEMBL 10.4

## Query Molecule B
- Canonical SMILES: CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
- Properties:
- ChEMBL ID: CHEMBL101008
- Molecule type: Small molecule
- Molecular weight: 298.18
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 9.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus type 2 ROD infected in human CEM cells assessed as HIV-induced CEM giant cell formation after 4 days by microscopy
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL484
- Preferred name: ADEFOVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 273.19
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC(CP(=O)(O)O)OCCn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1808675
- Molecule type: Small molecule
- Molecular weight: 301.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1
- Properties:
- ChEMBL ID: CHEMBL2386411
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 4.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## 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=C1/C(=C/c2ccc(O)cc2)CNC/C1=C\c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2079269
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
- Assay organism: Rattus norvegicus
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4218348
- Molecule type: Small molecule
- Molecular weight: 532.59
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 7.34
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4208095
- Molecule type: Small molecule
- Molecular weight: 478.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 6.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on VEGF-stimulated PI3K signaling pathway in HUVEC assessed as AKT phosphorylation level at 20 uM pretreated for 10 mins followed by VEGF stimulation and subsequent compound addition measured after 20 mins by Western blot analysis relative to control
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc2n(n1)CC(c1ccccc1)N2C(=O)Nc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4085753
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.16
- LogP: 5.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## 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)(C)c1cc(NC(=O)Nc2cccc(F)c2)n(CC(O)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4082609
- Molecule type: Small molecule
- Molecular weight: 396.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.18
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP-13
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1771213
- Molecule type: Small molecule
- Molecular weight: 503.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.48
- LogP: 1.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1771214
- Molecule type: Small molecule
- Molecular weight: 517.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.76
- LogP: 1.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.7