jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2332189
- Molecule type: Small molecule
- Molecular weight: 319.19
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1460; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C=C/C(O)=C/C(=O)c2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2332172
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thyrotropin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1c2cnc(NC(=O)OCc3ccccc3)cc2C2(CCCCC2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5285769
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.53
- LogP: 5.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CC(=O)N1c2ncc(NC(=O)OCC(C)(C)C)cc2C2(CCCCC2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5268512
- Molecular weight: 387.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.53
- LogP: 5.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL128696
- Molecule type: Small molecule
- Molecular weight: 556.73
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 5.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL341024
- Molecule type: Small molecule
- Molecular weight: 617.86
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 101.9
- LogP: 5.9
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amino acid residues) C808S mutant expressed in Escherichia coli BL21(DE3) assessed as inhibition of aldosterone-mediated receptor activation after 16 hrs by luciferase assay
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
- Properties:
- ChEMBL ID: CHEMBL3774871
- Molecule type: Small molecule
- Molecular weight: 440.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.22
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## 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 IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(/C=C(\c3ccccc3)c3ccc(F)cc3F)cc2N1
- Properties:
- ChEMBL ID: CHEMBL3774512
- Molecule type: Small molecule
- Molecular weight: 363.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate at 0 to 10 uM incubated for 1 hrs in dark by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)Nc3ccccc3N)cc2F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5427776
- Molecular weight: 457.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.08
- LogP: 5.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.21

## 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: COc1cc(Cl)c(/N=N/c2c(Cl)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5398384
- Molecular weight: 510.21
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.07
- LogP: 7.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Xanthomonas oryzae pv. oryzae XKK.12 assessed as growth inhibition at 5.2 X 10'-3 M measured after 1 to 2 days
- Assay organism: Xanthomonas oryzae pv. oryzae
- Target name: Xanthomonas oryzae pv. oryzae
- Target type: ORGANISM
- Target organism: Xanthomonas oryzae pv. oryzae

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CC[C@]2(O)[C@@]3(C(=O)OC)CCCC(C)(C)[C@@H]3C(=O)C(=O)[C@@]23C[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL1934139
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.46

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C=C2C3(CO3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C(=O)OC)[C@@]2(OC)CC1
- Properties:
- ChEMBL ID: CHEMBL1934272
- Molecule type: Small molecule
- Molecular weight: 388.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA intercalation using 5'-d(ATATAGTATATA)-3'/5'-(TATATACTATAT)-3' at 250 uM by UV-vis spectrophotometric analysis
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL43482
- Preferred name: MITONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.76
- LogP: 1.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## 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: CN(C)CCN1C(=O)c2cccc3cc(Br)cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL3585990
- Molecule type: Small molecule
- Molecular weight: 347.21
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC(C)N1CCC(N2C(=O)N[C@@H]3CCCC[C@H]32)CC1
- Properties:
- ChEMBL ID: CHEMBL26909
- Molecule type: Small molecule
- Molecular weight: 321.51
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 414; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(Cc2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL29571
- Molecule type: Small molecule
- Molecular weight: 363.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MDCK2 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK-II
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(CSc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3298472
- Molecule type: Small molecule
- Molecular weight: 364.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 129.88
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(C[Se]c2nnnn2Cc2ccccc2)cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3298380
- Molecule type: Small molecule
- Molecular weight: 419.26
- Heavy atoms: 26
- Hydrogen bond acceptors: 7
- TPSA: 129.88
- LogP: 1.07
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aurora kinase in nocodazole-synchronized human U2OS cells assessed as reduction of histone H3 serine-10 phosphorylation at 0.07 to 10 uM after 2 hrs immunofluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL482967
- Preferred name: CYC-116
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 368.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.19
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## 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: COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1083151
- Molecule type: Small molecule
- Molecular weight: 372.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 78.39
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [125I]Iodo-MLA Binding Assay: Adult male rat cerebral cortices (Pel-Freez Biologicals, Rogers, Ark.) were homogenized (polytron) in 39 volumes of ice-cold 50 mM Tris buffer (assay buffer; pH 7.4 at 4° C.) containing 120 mM NaCl, 5 mM KCl, 2 mM CaCl2, and 1 mM MgCl2. The homogenate was centrifuged at 35,000 g for 10 min at 4° C. and the supernatant discarded. The pellet was resuspended in the original volume of buffer and the wash procedure repeated twice more. After the last centrifugation step, the pellet was resuspended in one-tenth the original homogenization volume and stored at −80° C. until needed. Triplicate samples were run in 1.4-mL polypropylene tubes (Matrix Technologies Corporation, Hudson, N.H.). Briefly, in a final volume of 0.5 mL, each assay sample contained 3 mg wet weight rat cerebral cortex (added last), 40-50 pM [125I]MLA and 50 nM final concentration of test compound dissolved in buffer containing 10% DMSO, giving a final DMSO concentration of 1%. Total and nonspecific binding were deter
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ncc(C2CC3CCC2N3)cc1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3922643
- Molecule type: Small molecule
- Molecular weight: 269.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9700; units nM; pChEMBL 5.01; comment 386813

## Query Molecule B
- Canonical SMILES: Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL3964809
- Molecule type: Small molecule
- Molecular weight: 303.77
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL370571
- Molecule type: Small molecule
- Molecular weight: 635.76
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 186.07
- LogP: 3.37
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL373257
- Molecule type: Small molecule
- Molecular weight: 497.5
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.63
- LogP: 6.23
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MOLM-13 cells assessed as increase in caspase-3 level at 0.15 to 0.6 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3)[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL5560431
- Molecular weight: 594.54
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 6.64
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## 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: CCC(C)(C)C[C@@H]1N2CN(c3ccc(C(=O)O)cc3OC)C(=O)[C@H]2[C@H](c2cccc(Cl)c2)[C@]12CNc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL5558118
- Molecular weight: 608.57
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 7.03
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]rosiglitazone from PPAR gamma
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)O)C(c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL230350
- Molecule type: Small molecule
- Molecular weight: 433.46
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.78
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)O)C(c2ccc(OCCCOc3cccc4[nH]c5ccccc5c34)cc2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL445151
- Molecule type: Small molecule
- Molecular weight: 471.51
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.68
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT 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: C=C(C(C)=O)[C@@H]1C[C@H]2[C@@](C)(CC[C@@]3(O)C(C)(C)CCC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL3600936
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C=C(C(C)=O)[C@@H]1C[C@H]2[C@@](C)(CC[C@@]3(O)C(C)(C)CCC(=O)[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL3600935
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.3