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: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL27769
- Preferred name: STANOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.7; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CCCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL250287
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type EGFR in human A549 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL3608433
- Molecule type: Small molecule
- Molecular weight: 512.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 118.26
- LogP: 2.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3608430
- Molecule type: Small molecule
- Molecular weight: 515.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.66
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endoplasmin
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccc(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5996666
- Molecular weight: 396.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10400; units nM; pChEMBL 4.98; comment 1045534

## Query Molecule B
- Canonical SMILES: O=C(c1cc(N2CCc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL4168916
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.01
- LogP: 3.95
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Br)cc4)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5083776
- Molecule type: Unknown
- Molecular weight: 498.39
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.58
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.2; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5093906
- Molecule type: Unknown
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Helicobacter pyroli flavodoxin expressed in Escherichia coli by isothermal titration calorimetry analysis
- Assay organism: Helicobacter pylori
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2409277
- Molecule type: Small molecule
- Molecular weight: 284.15
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2409298
- Molecule type: Small molecule
- Molecular weight: 322.15
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.37
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
- Assay organism: Homo sapiens
- Target name: Alpha-ketoglutarate-dependent dioxygenase FTO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL5266761
- Molecular weight: 320.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.43
- LogP: 1.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5269140
- Molecular weight: 320.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.43
- LogP: 1.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus A/WSN/33 (H1N1) infected in MDCK cells assessed as reduction in virus induced cytopathic effect measured after 48 hrs by neutral red uptake assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: OC12CC3CC(C1)CC(NCc1ccc(N4CCCCCC4)cn1)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL4284322
- Molecule type: Small molecule
- Molecular weight: 355.53
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: c1nc(N2CCCCCC2)ncc1CNC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4288821
- Molecule type: Small molecule
- Molecular weight: 340.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC5 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179618
- Preferred name: NEXTURASTAT A
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.67
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11700; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of isoproterenol-induced tachycardia in anesthetized cat compound administered as an infusion over a period of 30 mins
- Assay organism: Felis catus
- Target name: Felis catus
- Target type: ORGANISM
- Target organism: Felis catus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCC(O)CNCCOc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3276366
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 2.4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COCCNCC(O)COc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3276342
- Molecule type: Small molecule
- Molecular weight: 259.73
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 1.32
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on wild-type EGFR expression in human NCI-H1299 cells upto 20 uM incubated for 72 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C(=O)CCOCCOCCOCCNC(=O)[C@@H](N)CCCCN)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5574519
- Molecular weight: 818.36
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 208.52
- LogP: 3.53
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.06

## 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(N2CCN(C(=O)CCOCCOCCOCCNC(=O)[C@@H]3CCCN3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5579751
- Molecular weight: 787.3
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 168.51
- LogP: 3.83
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at RXRalpha (unknown origin) at < 20 uM
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4528723
- Molecule type: Unknown
- Molecular weight: 429.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.48
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.41

## 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(=O)NC(C)c1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL3957862
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.48
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Me300 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Me300
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
- Properties:
- ChEMBL ID: CHEMBL393220
- Preferred name: ATORVASTATIN CALCIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1155.36
- Heavy atoms: 83
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 229.24
- LogP: 9.58
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.03

## 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 IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCN(CCO)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2164234
- Molecule type: Small molecule
- Molecular weight: 457.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.01
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Galectin-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2cccc(Cl)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4521316
- Molecule type: Unknown
- Molecular weight: 303.74
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: 0.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2cccc(C)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4434806
- Molecule type: Unknown
- Molecular weight: 283.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: -0.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human NHDF cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NHDF
- Target name: NHDF
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c[nH]c3c2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL575568
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.25
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c[nH]c3c2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL575780
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.25
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of aerobic chinese hamster ovary fibroblast UV4 cells using an exposure time of 18 hours
- Assay organism: Cricetulus griseus
- Assay cell type: UV4
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL45575
- Molecule type: Small molecule
- Molecular weight: 422.27
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.86
- LogP: 2.08
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: O=C(c1cc(N(CCCl)CCCl)ccc1[N+](=O)[O-])N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL441819
- Molecule type: Small molecule
- Molecular weight: 376.24
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 75.92
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1cccc(-n2cc(CSc3ccccc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL5569561
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.04
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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=C1CCC(N2C(=O)c3cccc(NCCCCCCCCCCCNC(=O)c4cccc(SCc5cn(-c6cccc(C(=O)NO)c6)nn5)c4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5571601
- Molecular weight: 794.94
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 204.72
- LogP: 5.43
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.43