jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of microtubule polymerization in human HepG2 cells at 1 uM after 24 hrs by propidium iodide-FITC-based staining method
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336465
- Molecule type: Small molecule
- Molecular weight: 450.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336464
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding at 10 uM by scintillation counting analysis
- Assay cell type: NG108-15
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL2179653
- Molecule type: Small molecule
- Molecular weight: 460.96
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## 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: Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL2179652
- Molecule type: Small molecule
- Molecular weight: 605.18
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 7.46
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against T. b. rhodesiense
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: N=C(NO)c1cccc(-c2ccc(-c3ccc(/C(N)=N\O)cn3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL145627
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 140.75
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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 13300; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL145251
- Molecule type: Small molecule
- Molecular weight: 305.34
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.77
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MCL deficient mouse embryonic fibroblast cells assessed as reduction in cell viability in presence of 1 % fetal calf serum measured after 24 hrs by propidium iodide staining based flow cytometric analysis
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN(C(=O)N[C@@H](CS(=O)(=O)CC2CCCCC2)C(=O)O)C(=O)c2ccc3c(c2)CCN(Cc2ccccc2-c2ccc(Cl)cc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5085781
- Molecule type: Unknown
- Molecular weight: 756.37
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.09
- LogP: 7.67
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19200; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thioredoxin reductase (unknown origin) measured after 5 mins by DTNB reduction assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)[C@@]12C=C(OC)C(=O)N3[C@@H](C)C(=O)N[C@]31N(O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4063660
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@]2(O)c3ccccc3N3C(=O)C4(CC4)N([C@@H](OC)c4nc5ccccc5c(=O)n41)[C@H]32
- Properties:
- ChEMBL ID: CHEMBL4095724
- Molecule type: Small molecule
- Molecular weight: 488.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 1.57
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3645524
- Molecule type: Small molecule
- Molecular weight: 446.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.63
- LogP: 5.56
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2; comment 226930

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3645527
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against Adenosine A2a receptor
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)-c1nc(N)nc(C3CCC(Br)O3)c1C2
- Properties:
- ChEMBL ID: CHEMBL178435
- Molecule type: Small molecule
- Molecular weight: 346.23
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 3.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL369573
- Molecule type: Small molecule
- Molecular weight: 273.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.87
- LogP: 2.94
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3422432
- Molecule type: Small molecule
- Molecular weight: 871.78
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 237.18
- LogP: 2.66
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20300; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3422433
- Molecule type: Small molecule
- Molecular weight: 871.78
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 237.18
- LogP: 2.66
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 5 days by WST1 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: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCC[C@H](O)CO)c3o2)c1N
- Properties:
- ChEMBL ID: CHEMBL3326326
- Molecule type: Small molecule
- Molecular weight: 404.85
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 2.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17400; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCCCO)c3o2)c1N
- Properties:
- ChEMBL ID: CHEMBL3326325
- Molecule type: Small molecule
- Molecular weight: 374.82
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytopathic effect and measured after 5 days by MTT spectrophotometric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccccc5Cl)n4)CC3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5438340
- Molecular weight: 541.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.31
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human DOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CNC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5198915
- Molecular weight: 809.92
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 279.73
- LogP: -0.15
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 127; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5197271
- Molecular weight: 752.87
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 250.63
- LogP: 0.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(/C=N/c2cc3ccccc3nc2-c2ccccc2F)c1O
- Properties:
- ChEMBL ID: CHEMBL4858208
- Molecule type: Unknown
- Molecular weight: 358.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.71
- LogP: 5.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23570; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Oc1ccccc1/C=N/c1cc2ccccc2nc1-c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4878132
- Molecule type: Unknown
- Molecular weight: 342.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.48
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)[C@@H]1CNC[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1087229
- Molecule type: Small molecule
- Molecular weight: 229.28
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: -1.42
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.54

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C1OC(=O)[C@@H]2CSC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1095480
- Molecule type: Small molecule
- Molecular weight: 158.18
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 0.05
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as inhibition of cell growth incubated for 72 hrs by MTS 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: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 199; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4536105
- Molecule type: Unknown
- Molecular weight: 428.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.46
- LogP: 3.98
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human MCF7 cells assessed as reduction in cell growth incubated for 72 hrs by neutral red staining based colorimetry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4165136
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.12
- LogP: -0.53
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.62