jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of caspase 3/7 in human 22Rv1 cells by Caspase-Glo reagent based analysis
- Assay organism: Homo sapiens
- Assay cell type: 22Rv1
- Target name: Caspase-3/Caspase-7
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4215078
- Molecule type: Small molecule
- Molecular weight: 986.66
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 202.26
- LogP: 6.53
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC(C)(COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5289751
- Molecular weight: 1618.84
- Heavy atoms: 111
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 23
- TPSA: 320.58
- LogP: 9.99
- Rotatable bonds: 38
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL379849
- Molecule type: Small molecule
- Molecular weight: 311.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
- Properties:
- ChEMBL ID: CHEMBL2338334
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.09
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assessed as induction of beta-arrestin recruitment using CCF4/AM as substrate preincubated for 5 hrs followed by substrate addition and measured after 2 hrs by Tango assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4777102
- Molecule type: Unknown
- Molecular weight: 426.31
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## 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 EC50; relation =; value 1412.54; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4796513
- Molecule type: Unknown
- Molecular weight: 364.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 5.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lipid accumulation in oleic acid treated human HepG2 cells at 10 uM incubated for 24 hrs in presence of EX-527 by Oil Red O staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL5403200
- Molecular weight: 498.57
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.2

## 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: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Benzimidalzole-sensitive Cercospora beticola isolate 24-3 at 0 to 1000 ppm after 14 days by agar dilution method
- Assay organism: Cercospora beticola
- Target name: Cercospora beticola
- Target type: ORGANISM
- Target organism: Cercospora beticola

## Reference Molecule A
- Canonical SMILES: C#CCOc1c(Cl)cc(N/C=N/OC)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2287064
- Molecule type: Small molecule
- Molecular weight: 273.12
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## 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#CCOc1cc(N/C=N/OC)cc(Cl)c1OCC#C
- Properties:
- ChEMBL ID: CHEMBL2287065
- Molecule type: Small molecule
- Molecular weight: 292.72
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.08
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against GFP-fused TMV U1 infected Nicotiana tabacum cv K326 plant leaves assessed as inhibition of virus movement by GFP fluorescence assay
- Assay organism: Tobacco mosaic virus
- Target name: Tobacco mosaic virus
- Target type: ORGANISM
- Target organism: Tobacco mosaic virus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)OC7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL447078
- Preferred name: PANICULATUMOSIDE D
- Molecule type: Small molecule
- Molecular weight: 1117.24
- Heavy atoms: 78
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 24
- TPSA: 306.36
- LogP: 0.34
- Rotatable bonds: 15
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.09

## 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: CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)OC5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL499460
- Preferred name: PANICULATUMOSIDE E
- Molecule type: Small molecule
- Molecular weight: 1103.22
- Heavy atoms: 77
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 24
- TPSA: 317.36
- LogP: -0.32
- Rotatable bonds: 14
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p53 derived peptide binding to MDM4 using fluorescent dye Cy5 by TR-FRET assay
- Target name: Protein Mdm4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2024320
- Molecule type: Small molecule
- Molecular weight: 431.97
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 5.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: Clc1ccc(Cn2cnc(-c3ccccc3)c2-c2c[nH]c3cc(Cl)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2024322
- Molecule type: Small molecule
- Molecular weight: 418.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 33.61
- LogP: 7.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at TLR3 in human THP1 cells assessed as inhibition of poly IC-stimulated TNFalpha level at 10 uM by bead based immunoassay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](OC(=O)c1ccccc1O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4071705
- Molecule type: Small molecule
- Molecular weight: 632.75
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.18

## 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: COc1ccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2046559
- Molecule type: Small molecule
- Molecular weight: 650.81
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.59
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SARS-CoV-2 MPro incubated for 10 mins in presence of fluorogenic substrate
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5184946
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5187773
- Molecular weight: 464.5
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 1.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells incubated for 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4759813
- Molecule type: Unknown
- Molecular weight: 477.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.26
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21350; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: COc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4781751
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.49
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3741808
- Molecule type: Small molecule
- Molecular weight: 435.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.78
- LogP: 1.67
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.41; units nM; pChEMBL 9.39

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL3739897
- Molecule type: Small molecule
- Molecular weight: 465.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.32
- LogP: 3.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of caspase-3 cleavage in human HCT116 cells at 1 to 5 uM after 48 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(NC(=O)NCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3747043
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 128.37
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## 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=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

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against 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: COc1ccc(OC)c(NC(=O)N2CCNc3cc(OC)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5537072
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.06
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6520; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)NCCN2C(=O)Nc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL5559759
- Molecular weight: 313.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7/ADR cells assessed as cell growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL230006
- Preferred name: ENOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74490; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCCCCCCCn6cc(F)c(=O)[nH]c6=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4448930
- Molecule type: Unknown
- Molecular weight: 710.97
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.46
- LogP: 7.9
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells incubated for 168 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5406811
- Molecular weight: 446.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.99
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 132; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCC[C@H](C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL5440629
- Molecular weight: 473.88
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.05
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.72