jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Assay description: % Enzyme Activity of MMP14 in the Reaction Biology protease panel at 10 µM
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 94.43; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3920271
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against YOP protein tyrosine phosphatase
- Target name: Tyrosine-protein phosphatase YopH
- Target type: SINGLE PROTEIN
- Target organism: Yersinia enterocolitica

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL201662
- Molecule type: Small molecule
- Molecular weight: 403.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.86
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5710; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: NCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL202197
- Molecule type: Small molecule
- Molecular weight: 402.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.65
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 infected in human red blood cells assessed as reduction in parasite growth at 60 uM measured after 72 hrs by parasite lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4868264
- Molecule type: Unknown
- Molecular weight: 312.1
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.51
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.85

## 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: N[C@H](c1nc(-c2ccccc2)no1)[C@@H]1CC(Br)=NO1
- Properties:
- ChEMBL ID: CHEMBL4869813
- Molecule type: Unknown
- Molecular weight: 323.15
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.53
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against C57BL/6 MEF at 100 nM by WST-8 assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2158809
- Molecule type: Small molecule
- Molecular weight: 1668.85
- Heavy atoms: 121
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 512.3
- LogP: 4.69
- Rotatable bonds: 42
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.01

## 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: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2158807
- Molecule type: Small molecule
- Molecular weight: 1668.85
- Heavy atoms: 121
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 512.3
- LogP: 4.69
- Rotatable bonds: 42
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Echovirus 13 in human FL cells
- Assay organism: Echovirus E13
- Assay cell type: FL
- Target name: Echovirus E13
- Target type: ORGANISM
- Target organism: Echovirus E13

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL228082
- Preferred name: GLAUCINE
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)/C=C/c3ccc(O)cc3)c3c1C(C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL478396
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.49
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed inhibition of cell growth incubated for 72 hrs by alamar blue 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: CNC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C=C/C=C(C)\C=C\[C@]2(C)CCC=C[C@@H]2/C=C(C)/C=C/[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL5647142
- Molecular weight: 496.69
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 104.4; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: CC1=C/C=C/C(=O)O[C@@H]([C@H](C)[C@H](O)[C@@H](C)NS(C)(=O)=O)[C@H](C)/C=C/C(C)=C/[C@H]2C=CCC[C@@]2(C)\C=C\1
- Properties:
- ChEMBL ID: CHEMBL5639169
- Molecular weight: 517.73
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytoprotection in rat INS1(832/13) cells assessed as reduction in streptozocin induced beta cells apoptosis after 20 hrs by MTT based spectrophotometric method
- Assay organism: Rattus norvegicus
- Assay cell type: INS1(832/13)
- Target name: INS1(832/13)
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL4214183
- Molecule type: Small molecule
- Molecular weight: 622.74
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 119.53
- LogP: 5.74
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CCCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4205489
- Molecule type: Small molecule
- Molecular weight: 516.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.82
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Intravenous effective dose for gastric antisecretory activity against histamine-stimulated gastric acid secretion in adult mongrel dogs; Inactive
- Assay organism: Canis lupus familiaris
- Assay tissue: Stomach
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(C/C=C/c3ccccc3)cccn2c1CC#N
- Properties:
- ChEMBL ID: CHEMBL136140
- Molecule type: Small molecule
- Molecular weight: 287.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.09
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.73

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: OCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12
- Properties:
- ChEMBL ID: CHEMBL343526
- Molecule type: Small molecule
- Molecular weight: 322.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.76
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL59725
- Molecule type: Small molecule
- Molecular weight: 462.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.58
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 94.7; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1627305
- Molecule type: Small molecule
- Molecular weight: 461.39
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.6
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Cn1cc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)nn1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3884911
- Molecule type: Small molecule
- Molecular weight: 436.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51800; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(Cc2cn(CC(=O)N3CCCC3)nn2)c2c(Cl)ccc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL3883428
- Molecule type: Small molecule
- Molecular weight: 408.25
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 88.4
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory effect on growth of human CaCo-2 tumor cell line
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1c(=O)c2sc3ccccc3c2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL142064
- Molecule type: Small molecule
- Molecular weight: 336.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.24
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c(c1)sc1c(=O)n(CCCN(C)C)c3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL336456
- Molecule type: Small molecule
- Molecular weight: 394.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.54
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Nocardia canis at 20 ug/disk after 24 hr by disk diffusion method
- Assay organism: Nocardia
- Target name: Nocardia
- Target type: ORGANISM
- Target organism: Nocardia

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2234468
- Molecule type: Small molecule
- Molecular weight: 622.8
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 8.49
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.33

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CC(c2ccccc2)CC2=C1C(c1ccc(C3C4=C(CC(c5ccccc5)CC4=O)OC4=C3C(=O)CC(c3ccccc3)C4)cc1)C1=C(CC(c3ccccc3)CC1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234470
- Molecule type: Small molecule
- Molecular weight: 814.98
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 11.52
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW872 cells after 48 hrs by [3H]thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: SW872
- Target name: SW872
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)O[C@H]1CO)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL503318
- Molecule type: Small molecule
- Molecular weight: 682.72
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 206.35
- LogP: 0.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
- Properties:
- ChEMBL ID: CHEMBL365306
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ion channel NompC
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)C/C=C1/COCO1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1375102
- Molecule type: Small molecule
- Molecular weight: 285.12
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: -2.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17600; units nM; pChEMBL 4.75; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
- Properties:
- ChEMBL ID: CHEMBL1319618
- Molecule type: Small molecule
- Molecular weight: 402.04
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of photosynthetic phosphorylation from water to methyl viologen in spinach leaves chloroplast
- Assay organism: Spinacia oleracea
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL278489
- Preferred name: DCMU
- Molecule type: Small molecule
- Molecular weight: 233.1
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL470648
- Preferred name: GYROPHORIC ACID
- Molecule type: Small molecule
- Molecular weight: 468.41
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 170.82
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.06