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: Cytotoxicity against human PAXF 1657L cells by propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: PAXF 1657L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834208
- Preferred name: HYDRAZIDOMYCIN B
- Molecule type: Small molecule
- Molecular weight: 478.76
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 8.01
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20400; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834207
- Preferred name: HYDRAZIDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 452.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 7.46
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino CF-1 mouse assessed as minimum motor impairment at 300 mg/kg, ip after 0.5 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: S=C(N/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1933903
- Molecule type: Small molecule
- Molecular weight: 416.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.65
- LogP: 6.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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: O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1934078
- Molecule type: Small molecule
- Molecular weight: 410.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.79
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AKT3 at 10 uM
- Target name: RAC-gamma serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C
- Properties:
- ChEMBL ID: CHEMBL1172521
- Molecule type: Small molecule
- Molecular weight: 456.26
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.36
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## 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: CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C
- Properties:
- ChEMBL ID: CHEMBL1169631
- Molecule type: Small molecule
- Molecular weight: 471.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of thioredoxin reductase (unknown origin) assessed as reduction of DTNB at 10 uM
- Assay organism: Homo sapiens
- Target name: Thioredoxin reductase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C23CCCN2C(=O)C1(CO)SSS3
- Properties:
- ChEMBL ID: CHEMBL2315522
- Molecule type: Small molecule
- Molecular weight: 292.41
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.85
- LogP: 0.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.71

## 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: CN1C(=O)C23CCCN2C(=O)C1(CO)SS3
- Properties:
- ChEMBL ID: CHEMBL2315521
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.85
- LogP: -0.14
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: E3 ubiquitin-protein ligase CBL-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5572015
- Molecular weight: 871.99
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.07
- LogP: 3.28
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.04

## 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: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4874562
- Molecule type: Unknown
- Molecular weight: 668.64
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 258
- LogP: -1.96
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged CLK2 catalytic domain (137 to 498 residues) expressed in baculovirus expression system in presence of 25 uM ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4290222
- Molecule type: Small molecule
- Molecular weight: 426.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.81

## 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 IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4278882
- Molecule type: Small molecule
- Molecular weight: 384.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 2.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anthelmintic activity against immunosuppressed Mongolian gerblis(jirds) inoculated with Haemonchus contortus and Trichostrongylus colubriform; not active
- Assay organism: Gerbillinae
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OCC(O)C(C)(C)O1)C(C)(C)[C@H]2C3
- Properties:
- ChEMBL ID: CHEMBL2367905
- Molecule type: Small molecule
- Molecular weight: 495.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.34
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.58

## 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: CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3
- Properties:
- ChEMBL ID: CHEMBL2367909
- Preferred name: Marcfortine A
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 3.83
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Stenotrophomonas maltophilia SmltD using UDP-MurNAc-L-Ala-L-Glu as substrate in presence of ATP incubated for 5 mins by HPLC
- Assay organism: Stenotrophomonas maltophilia
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1614854
- Preferred name: beta-D-Glucose
- Molecule type: Small molecule
- Molecular weight: 180.16
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: -3.22
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4781988
- Molecule type: Unknown
- Molecular weight: 150.13
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: -2.58
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrion topoisomerase 1A in Trypanosoma brucei brucei MiTat 1.2 strain 427 bloodstream assessed as protection of linerarizd minicircle from lambda exonuclase at 63 uM
- Assay organism: Trypanosoma brucei brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c2cccc3c2c(nn1CN1CCCCC1)-c1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL1213582
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.13
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## 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: CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
- Properties:
- ChEMBL ID: CHEMBL492418
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of circling behaviour in Sprague-Dawley rat administered into nucleus accumbens in presence of propranolol
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL15564
- Molecule type: Small molecule
- Molecular weight: 237.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.72

## 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: CCN(CC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245335
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N2CCNCC2)oc2ccc(N(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Br)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4177148
- Molecule type: Small molecule
- Molecular weight: 647.39
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.86
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## 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 8380; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)N2CCCC(C)C2)oc2ccc(N(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Br)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4165474
- Molecule type: Small molecule
- Molecular weight: 660.43
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.83
- LogP: 7.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: RVH-421
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL2137530
- Preferred name: SERDEMETAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 328.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.74
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9306.62; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNCc1ccc(Cl)c(-c2ccccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL5074880
- Molecule type: Unknown
- Molecular weight: 275.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.13
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL5084249
- Molecule type: Unknown
- Molecular weight: 317.86
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant his-tagged NAMPT (unknown origin) expressed in Escherichia coli after 30 mins
- Assay organism: Homo sapiens
- Target name: Nicotinamide phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCC1CCN(C(=O)c2ccccc2)CC1)c1cc2ccncc2s1
- Properties:
- ChEMBL ID: CHEMBL2417799
- Molecule type: Small molecule
- Molecular weight: 421.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2417790
- Molecule type: Small molecule
- Molecular weight: 364.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CDK2/Cyclin E1 HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5 software using a three or four parameter dose response curve to determine IC50 for each compound.
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin E1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(n1)CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2
- Properties:
- ChEMBL ID: CHEMBL5973842
- Molecular weight: 362.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.01
- LogP: 0.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125; units nM; pChEMBL 6.9; comment 1206533

## Query Molecule B
- Canonical SMILES: Cc1nc2c([nH]1)-c1nc(NC3CCN(S(C)(=O)=O)CC3)ncc1CC2
- Properties:
- ChEMBL ID: CHEMBL5875409
- Molecular weight: 362.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.87
- LogP: 1.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.9