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: Antiproliferative activity against human SJSA-1 cells expression wild type p53 incubated for 3 days by Alamar Blue dye based assay
- Assay organism: Homo sapiens
- Assay cell type: SJSA-1
- Target name: SJSA-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cccc(CN2[C@H]3CCN(CC(=O)O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4797302
- Molecule type: Unknown
- Molecular weight: 584.48
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 5.51
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 287; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc([C@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4776839
- Molecule type: Unknown
- Molecular weight: 566.46
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 5.96
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293-EBNA
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613107
- Molecule type: Small molecule
- Molecular weight: 420.98
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 6.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## 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 Ki; relation =; value 244; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2cc(C(=O)N[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613104
- Molecule type: Small molecule
- Molecular weight: 477.09
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 7.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)N2C
- Properties:
- ChEMBL ID: CHEMBL214230
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.68
- LogP: 4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.03; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc(N=[N+]=[N-])c(I)c3)cc1)N2C
- Properties:
- ChEMBL ID: CHEMBL273878
- Molecule type: Small molecule
- Molecular weight: 502.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.3
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to pig dopamine D1 receptor
- Assay organism: Sus scrofa
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL574030
- Molecule type: Small molecule
- Molecular weight: 503.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.52
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL572867
- Molecule type: Small molecule
- Molecular weight: 545.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.52
- LogP: 4.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Son of sevenless homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(CN3CCOCC3)c(=O)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL5833121
- Molecular weight: 461.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.28
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 550; units nM; pChEMBL 6.26; comment 1108537

## Query Molecule B
- Canonical SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(=O)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL5849908
- Molecular weight: 494.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
- Target name: Gamma-aminobutyric acid receptor subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL130416
- Molecule type: Small molecule
- Molecular weight: 393.52
- Heavy atoms: 28
- Hydrogen bond acceptors: 4
- TPSA: 64.43
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
- Properties:
- ChEMBL ID: CHEMBL6597
- Preferred name: Ro-154513
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 113.19
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in viability of human AsPC1 cells after 6 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL1237072
- Preferred name: DIRITHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 835.09
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 196.33
- LogP: 2.2
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.14

## 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: CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL399538
- Molecule type: Small molecule
- Molecular weight: 312.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1180343
- Molecule type: Small molecule
- Molecular weight: 365.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CN1CCC(c2ccccc2F)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
- Properties:
- ChEMBL ID: CHEMBL2312352
- Molecule type: Small molecule
- Molecular weight: 381.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSV-1 DNA polymerase in HSV-1 C42 plaque reduction assay
- Target name: DNA polymerase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Herpes simplex virus (type 1 / strain 17)

## Reference Molecule A
- Canonical SMILES: O=C([O-])P(=O)([O-])Oc1ccccc1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL91834
- Preferred name: DISODIUM OXIDO(PHENOXY)PHOSPHINECARBOXYLATE OXIDE
- Molecule type: Small molecule
- Molecular weight: 246.07
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.49
- LogP: -6.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CCOP(=O)(Oc1ccc(OC)cc1)C(=O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL91431
- Molecule type: Small molecule
- Molecular weight: 336.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SMMC-7721 cells assessed as inhibition of cell growth incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4799010
- Molecule type: Unknown
- Molecular weight: 541.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 134.99
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5196; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4785567
- Molecule type: Unknown
- Molecular weight: 576.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 91.85
- LogP: 5.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as inhibition of viral growth incubated for 16 hrs by Hoechst 33342 staining assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
- Properties:
- ChEMBL ID: CHEMBL4590273
- Molecule type: Unknown
- Molecular weight: 328.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.22
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1060; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2365410
- Molecule type: Small molecule
- Molecular weight: 485.56
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.13
- LogP: 0.54
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
- Assay organism: Zika virus
- Target name: Nonstructural protein 3
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@H]1CCCN1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4553341
- Molecule type: Unknown
- Molecular weight: 396.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.44
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21900; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3nc4cc(O)c(O)cc4s3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4572802
- Molecule type: Unknown
- Molecular weight: 526.6
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.93
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccnc1)C1CCc2cc(Cl)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5407041
- Molecular weight: 285.73
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

## 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(CC(=O)c1cccnc1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5435240
- Molecular weight: 293.24
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodstream forms isolated from patient after 70 hrs by microplate alamar blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCCCC1)NCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3884247
- Molecule type: Small molecule
- Molecular weight: 346.86
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1280; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3884111
- Molecule type: Small molecule
- Molecular weight: 388.94
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.68
- LogP: 3.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Ramos cells assessed as maximum activation of caspase 3 at 1 uM using Ac-DEVD-AMC as substrate measured after 6 to 7 hrs by immuno blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C\c2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4171907
- Molecule type: Small molecule
- Molecular weight: 888.25
- Heavy atoms: 61
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 203.7
- LogP: 4.94
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.12

## 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: CC[C@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C/c2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4164036
- Molecule type: Small molecule
- Molecular weight: 888.25
- Heavy atoms: 61
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 203.7
- LogP: 4.94
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1