jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## 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: O=C1CC2(CCc3ccccc3C2)C(=O)N1CN1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1254221
- Molecule type: Small molecule
- Molecular weight: 403.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat GPR109a
- Assay organism: Rattus norvegicus
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL1672639
- Molecule type: Small molecule
- Molecular weight: 310.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.96
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL3133758
- Molecule type: Small molecule
- Molecular weight: 553.04
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.64
- LogP: 5.89
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2348989
- Molecule type: Small molecule
- Molecular weight: 525.49
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.85
- LogP: 5.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CK2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL1762116
- Molecule type: Small molecule
- Molecular weight: 282.25
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC1c2cc(Br)c(O)c(Br)c2OC(=O)C1Br
- Properties:
- ChEMBL ID: CHEMBL1762117
- Molecule type: Small molecule
- Molecular weight: 414.88
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.7
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor
- Assay organism: Homo sapiens
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL2391166
- Molecule type: Small molecule
- Molecular weight: 381.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.8; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C
- Properties:
- ChEMBL ID: CHEMBL2391167
- Molecule type: Small molecule
- Molecular weight: 395.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3805692
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.78
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3806063
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.2
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. HEK293 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-01_Other_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory)
- Assay cell type: HEK293
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2nnc(-c3ccccc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3183249
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.15
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## 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 AC50; relation >; value 52000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: c1ccc(-n2cc(CSc3nnc(C4CCC4)o3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3186872
- Molecule type: Small molecule
- Molecular weight: 313.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.63
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat recombinant GluR5(Q) RNA-edited isoform expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Glutamate receptor ionotropic, kainate 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
- Properties:
- ChEMBL ID: CHEMBL553028
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 1.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 860; units nM; pChEMBL 6.07
- type EC50; relation =; value 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL28472
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by SRB 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: Cc1oc2ccc3c(C)cc(=O)n(CCCN(C)C)c3c2c1C
- Properties:
- ChEMBL ID: CHEMBL520410
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.38
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29620; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: Cc1oc2ccc3c(C)cc(=O)[nH]c3c2c1C
- Properties:
- ChEMBL ID: CHEMBL489465
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46
- LogP: 3.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3814206
- Molecule type: Small molecule
- Molecular weight: 488.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.86
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3813863
- Molecule type: Small molecule
- Molecular weight: 488.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.86
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Dipeptidyl peptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3736190
- Molecule type: Small molecule
- Molecular weight: 424.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.45
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL2425070
- Molecule type: Small molecule
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.17
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS5B polymerase
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL375100
- Molecule type: Small molecule
- Molecular weight: 307.78
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.32
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(CC)c21
- Properties:
- ChEMBL ID: CHEMBL224875
- Molecule type: Small molecule
- Molecular weight: 335.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.32
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccc(F)cc34)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4166585
- Molecule type: Small molecule
- Molecular weight: 536.61
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.49
- LogP: 8.67
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8330; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nicotinamide N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4866114
- Molecule type: Unknown
- Molecular weight: 1273.57
- Heavy atoms: 90
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 433.53
- LogP: -2.2
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 243; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4858283
- Molecule type: Unknown
- Molecular weight: 1160.33
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 318.63
- LogP: 1.13
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in 6 hrs post fertilized zebrafish embryo assessed as appearance of skeletal malformation by inverted microscopic method
- Assay organism: Danio rerio
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Fc1ccc2scc(-c3ccc(F)c(CNCCCNc4ccnc5cc(Cl)ccc45)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4545723
- Molecule type: Unknown
- Molecular weight: 494.01
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 36.95
- LogP: 7.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## 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: CC(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(-c2csc3ccc(F)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4447772
- Molecule type: Unknown
- Molecular weight: 490.05
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 36.95
- LogP: 8.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as clinical changes in perspiration at 1000 mg/kg, ip administered as single dose measured after 4 hrs
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1CCCCC1C1CC(=O)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4746020
- Molecule type: Unknown
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.8

## 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: Cc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4754218
- Molecule type: Unknown
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 114.61
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0