jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells at 100 mM (inactive)
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8866
- Target name: Integrin alpha-4/beta-7
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)COc1cccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL294927
- Molecule type: Small molecule
- Molecular weight: 615.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.31
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@]1(C(=O)N[C@@H](Cc2cccc(OC(=O)N3CCCC3)c2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL42703
- Molecule type: Small molecule
- Molecular weight: 598.51
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 133.32
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity of orally administered compound against a subcutaneous dose of 90 mg/kg of PTZ-induced convulsions in mice; Inactive up to 50 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2[nH]c3c(cnc4c(C)cccc43)c2=O)s1
- Properties:
- ChEMBL ID: CHEMBL3144750
- Molecule type: Small molecule
- Molecular weight: 295.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 3.55
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2[nH]c3c(cnc4cc(Cl)ccc43)c2=O)s1
- Properties:
- ChEMBL ID: CHEMBL3144625
- Molecule type: Small molecule
- Molecular weight: 315.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL239681
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.7

## 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 Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC1C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1C
- Properties:
- ChEMBL ID: CHEMBL240110
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells assessed as decrease in cell viability after 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4471717
- Molecule type: Unknown
- Molecular weight: 191.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncccn2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4460660
- Molecule type: Unknown
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptotic in human MCF7 cells assessed as increase in Bim protein expression at 2.5 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)c2ccsc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL52388
- Molecule type: Small molecule
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

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

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

## Query Molecule B
- Canonical SMILES: O=C1C(=O)c2sccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4796608
- Molecule type: Unknown
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug transport
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in nucleus of human HT-29 cells at 5 uM incubated for 16 hrs by DiOC6/propidium iodide staining based by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=N)N)ccc1-c1ccc(-c2nc3ccc(C(=N)N)cc3[nH]2)o1
- Properties:
- ChEMBL ID: CHEMBL1650569
- Molecule type: Small molecule
- Molecular weight: 358.41
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 141.56
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## 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 Drug transport; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1232046
- Molecule type: Small molecule
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 128.42
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human hepatocytes treated with LY3031207 at 2 uM after 4 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NC(=O)c1ccc(Cl)c(C(=O)NC2=NC(O)C(O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL4225618
- Molecule type: Small molecule
- Molecular weight: 382.8
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.12
- LogP: -0.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

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

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

## Query Molecule B
- Canonical SMILES: CC(C)(CO)C(=O)NC(=O)c1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4225512
- Molecule type: Small molecule
- Molecular weight: 364.79
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.18
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in human MCF7 cells assessed as decrease in cell number at 1 to 6 uM after 24 hrs by phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4F)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4571856
- Molecule type: Unknown
- Molecular weight: 492.6
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.02
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## 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: O=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccc(F)cc3)nn2)C/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4586417
- Molecule type: Unknown
- Molecular weight: 500.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.02
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger at 200 ug/ml
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: COc1cc(C2NC(=O)c3c(C)cc(C)nc3N2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL506496
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL474964
- Molecule type: Small molecule
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.41

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

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5287460
- Molecular weight: 533.03
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.6
- LogP: 6.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1910; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5278588
- Molecular weight: 517.03
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.37
- LogP: 7.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant full-length HSP90 N-terminal domain (9 to 236 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) at 100 uM by STD NMR spectra analysis
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4590017
- Molecule type: Unknown
- Molecular weight: 495.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.73
- LogP: 4.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4534348
- Molecule type: Unknown
- Molecular weight: 510.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.76
- LogP: 2.83
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against telomerase-positive human HeLa cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(/C=C2\Sc3ccccc3N2CCCN2CCC(C(F)(F)F)CC2)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5573327
- Molecular weight: 752.69
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.15
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5563142
- Molecular weight: 686.66
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.38
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL536298
- Molecule type: Small molecule
- Molecular weight: 514.11
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 5.41
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL536751
- Molecule type: Small molecule
- Molecular weight: 530.11
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 4.38
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human T98G cells assessed as induction of DNA damage at 20 uM after 24 hrs by comet assay relative to untreated control
- Assay organism: Homo sapiens
- Assay cell type: T98G
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(c(C)cc3c4ccccc4n(C)c23)O1
- Properties:
- ChEMBL ID: CHEMBL2402944
- Molecule type: Small molecule
- Molecular weight: 345.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 14.16
- LogP: 6.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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: CC(C)=CCC[C@]1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
- Properties:
- ChEMBL ID: CHEMBL2402943
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.02
- LogP: 6.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Ionophoric activity across egg-yolk L-alpha-phosphatidylcholine-based liposomal membranes (unknown origin) assessed as change in fluorescence intensity at 3 mol % by pyranine dye-based method in presence of chloride ions in internal and sulfate ions in external vesicles
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)NCc1ccc(CNC(=O)C(CCCCNC(C)=O)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
- Properties:
- ChEMBL ID: CHEMBL2385622
- Molecule type: Unknown
- Molecular weight: 1257.75
- Heavy atoms: 90
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 295.98
- LogP: 7.26
- Rotatable bonds: 26
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## 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: C[C@H](CCC(=O)NC(CCCCN)C(=O)NCc1ccc(CNC(=O)C(CCCCN)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2385621
- Molecule type: Unknown
- Molecular weight: 1173.68
- Heavy atoms: 84
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 289.82
- LogP: 6.9
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0