jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in medaka embryo post hatching 24 hrs assessed as reduction in heart beat at 1.25 uM measured after 1 hr
- Assay organism: Oryzias latipes
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
- Properties:
- ChEMBL ID: CHEMBL1235156
- Preferred name: PENTABROMOPSEUDILIN
- Molecule type: Small molecule
- Molecular weight: 553.67
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Cl)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL1738815
- Preferred name: PENTACHLOROPSEUDILIN
- Molecule type: Small molecule
- Molecular weight: 331.41
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 5.65
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSF1R (unknown origin)
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1289926
- Preferred name: AXITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 386.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4227505
- Preferred name: SOTULETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 398.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.37
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)C=Cc2cc(O)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL232615
- Molecule type: Small molecule
- Molecular weight: 192.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL153
- Preferred name: TROLOX
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Sprague-Dawley rat at 30 mg/kg, po after 4 hrs by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1092968
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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)CC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1091246
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C\Nc1ccc2ncccc2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL4286886
- Molecule type: Small molecule
- Molecular weight: 424.89
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.29
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13040; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1cc(N/C=C\C(=O)c2c(-c3ccccc3)nc3ccccn23)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4292644
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 4.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
- Assay organism: Sus scrofa
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCC[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CCC)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL314491
- Molecule type: Small molecule
- Molecular weight: 741.85
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 0.12
- Rotatable bonds: 4
- Ring count: 13
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(C)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL315340
- Molecule type: Small molecule
- Molecular weight: 685.74
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: -1.44
- Rotatable bonds: 0
- Ring count: 13
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Probable G-protein coupled receptor 142
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ncccn1
- Properties:
- ChEMBL ID: CHEMBL2164840
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.66
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: Cc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL4649204
- Molecule type: Unknown
- Molecular weight: 490.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 50 mM
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H](N(C)C)[C@@H](O)C(NCc2nnnn2C(C)(C)C)O1
- Properties:
- ChEMBL ID: CHEMBL222843
- Molecule type: Small molecule
- Molecular weight: 312.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.33
- LogP: -0.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.81

## 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: COC(=O)Cn1nnnc1C(NC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL222939
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.63
- LogP: -0.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells 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: CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3144390
- Molecule type: Small molecule
- Molecular weight: 646.71
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.18
- LogP: 8.12
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL394956
- Molecule type: Small molecule
- Molecular weight: 573.79
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.18
- LogP: 7.27
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 537-mel cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: 537-mel
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
- Assay organism: Zea mays
- Target name: Protoporphyrinogen IX oxidase
- Target type: SINGLE PROTEIN
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: CCn1c(=S)n(-c2ccc(Br)cc2)c(=S)n1CC
- Properties:
- ChEMBL ID: CHEMBL2287118
- Molecule type: Small molecule
- Molecular weight: 344.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 14.79
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1380.38; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2287112
- Molecule type: Small molecule
- Molecular weight: 272.13
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.58
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human PPARgamma in mouse 3T3-L1 cells assessed as induction of adipogenic differentiation at 25 uM measured after 11 days by Oil Red O staining analysis
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5177968
- Molecular weight: 390.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 6.94
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.19

## 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: CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5187974
- Molecular weight: 390.61
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.56
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Calu1 cells assessed as reduction in cell viability incubated fpr 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: Calu-1
- Target name: Calu-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CC[C@@H]([C@H](O)[C@@H](O[C@H]([C@@H]2CC=CC(=O)O2)[C@@H](O)c2ccccc2)c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL4556119
- Molecule type: Unknown
- Molecular weight: 450.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=C1C=CC[C@@H]([C@H](O)[C@H](O[C@@H](c2ccccc2)[C@@H](O)[C@@H]2CC=CC(=O)O2)c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL4459643
- Molecule type: Unknown
- Molecular weight: 450.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans assessed as zone of inhibition at 100 ug/ml by agar well diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3356223
- Molecule type: Small molecule
- Molecular weight: 444.28
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NN=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12
- Properties:
- ChEMBL ID: CHEMBL3356227
- Molecule type: Small molecule
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.6
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MSH6 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: DNA mismatch repair protein Msh6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 37480.62; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on human HepG2 cell morphology assessed as formation of round cells at 1.25 to 5 uM after 24 hrs by inverted-light microscopy
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C6C[C@](C)(OC)CCC6=C(C)C)c6c(c5O[C@]431)CCC(C)(C)O6)C2=O
- Properties:
- ChEMBL ID: CHEMBL1091395
- Molecule type: Small molecule
- Molecular weight: 674.83
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.59
- LogP: 7.02
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@]1(C)CCC(=C(C)C)C6C1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1091038
- Molecule type: Small molecule
- Molecular weight: 642.79
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 7.17
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1