jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Probable cathepsin C
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL514348
- Molecule type: Small molecule
- Molecular weight: 400.54
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 3.22
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C1CCCN1
- Properties:
- ChEMBL ID: CHEMBL1242747
- Molecule type: Small molecule
- Molecular weight: 398.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 2.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive reversible inhibition of human PTP1B
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)N(c2ccccc2F)N=C2CSCC=C21
- Properties:
- ChEMBL ID: CHEMBL2424692
- Molecule type: Small molecule
- Molecular weight: 286.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.41
- LogP: 2.37
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4395.42; units nM; pChEMBL 5.36
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CC1(C)C=C2C(=NN(c3ccccc3CO)C(N)=C2C#N)CO1
- Properties:
- ChEMBL ID: CHEMBL2424715
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.87
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lactococcus lactis ATP-binding cassette transporter NisFEG harboring in Lactococcus lactis NZ9000 assessed as decrease in NisFEG induced resistance measured as increase in growth inhibition incubated for 5 hrs by optical density based plate reader assay
- Assay organism: Lactococcus lactis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CS[C@@H](C)[C@H](NC(=O)[C@@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4457491
- Molecule type: Unknown
- Molecular weight: 3094.76
- Heavy atoms: 212
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 45
- TPSA: 1129.35
- LogP: -11.32
- Rotatable bonds: 56
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72.11; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CS[C@@H](C)[C@H](NC(=O)[C@@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@@H](C)CC)C(C)C)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4461973
- Molecule type: Unknown
- Molecular weight: 3566.43
- Heavy atoms: 244
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 51
- TPSA: 1271.77
- LogP: -10.8
- Rotatable bonds: 74
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stabilization of N-terminal human XIAP-BIR3 domain (262 to 350 residues) expressed in HEK293 cells assessed as increase in protein band intensity at 10 uM incubated for 6 hrs by Coomassie blue staining-based SDS-PAGE analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL4443905
- Molecule type: Unknown
- Molecular weight: 591.68
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.71
- LogP: 1.46
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.29

## 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: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL4555169
- Molecule type: Unknown
- Molecular weight: 560.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.91
- LogP: 1.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Klebsiella sp. MS92-3 CutC assessed as reduction in d9-TMA formation using d9-choline chloride as substrate at 10 uM incubated for 4 hrs under anaerobic condition by LC-MS-MS analysis
- Assay organism: Klebsiella sp.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CC=C[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4743456
- Molecule type: Unknown
- Molecular weight: 113.16
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: -0.15
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NC1CC1)C1CCN(Cc2nc3cc(F)ccc3o2)CC1
- Properties:
- ChEMBL ID: CHEMBL4781605
- Molecule type: Unknown
- Molecular weight: 317.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.37
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immuno-adjuvant activity in H3N2-split A/Victoria/210/2009 influenza virus-immunized BALB/c mouse model assessed as increase in influenza specific serum IgG titer level at 0 to 0.1 ug,IM administered on day 0 and 14 and measured after 28 days by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](COP(=O)(O)O)[C@@H](CO)O[C@@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL5423611
- Molecular weight: 1560.35
- Heavy atoms: 108
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 260.98
- LogP: 21.84
- Rotatable bonds: 80
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.02

## 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: CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL5422378
- Molecular weight: 1544.35
- Heavy atoms: 107
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 271.73
- LogP: 20.43
- Rotatable bonds: 75
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Benzimidalzole-resistant Cercospora beticola isolate 20-2 at 0 to 1000 ppm after 14 days by agar dilution method
- Assay organism: Cercospora beticola
- Target name: Cercospora beticola
- Target type: ORGANISM
- Target organism: Cercospora beticola

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

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

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

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKC G623R mutant (unknown origin) in presence of [gamma-33P]ATP by hotspot kinase assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL5089809
- Molecule type: Unknown
- Molecular weight: 543.52
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.4
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75.4; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4856292
- Molecule type: Unknown
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIF1-dependent HK2 mRNA expression in human HCT116 cells under hypoxic condition at 50 uM after 24 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL511708
- Preferred name: BACCHARIN
- Molecule type: Small molecule
- Molecular weight: 364.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 4.83
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL464997
- Preferred name: DRUPANIN
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL317757
- Preferred name: DIFLUOROBENZTROPINE
- Molecule type: Small molecule
- Molecular weight: 343.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 48.8; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL3084884
- Molecule type: Small molecule
- Molecular weight: 376.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant caspase9 upto 50 uM
- Assay organism: Homo sapiens
- Target name: Caspase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL210211
- Molecule type: Small molecule
- Molecular weight: 644.99
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## 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=C(CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL377886
- Molecule type: Small molecule
- Molecular weight: 592.61
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 3.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GGtase-1 in human RPMI8226 cells assessed as disruption of Rap1a geranylgeranylation after 48 hrs immunoblot analysis
- Assay organism: Homo sapiens
- Target name: Geranylgeranyl transferase type I
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cn1cnc2ccccc21)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4589567
- Molecule type: Unknown
- Molecular weight: 320.18
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.88
- LogP: 1.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## 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: Cc1cc2ncn(CC(P(=O)(O)O)P(=O)(O)O)c2cc1C
- Properties:
- ChEMBL ID: CHEMBL4529809
- Molecule type: Unknown
- Molecular weight: 334.21
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.88
- LogP: 1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibitory activity against human SW48 colon tumor; Active
- Assay organism: Homo sapiens
- Assay cell type: SW48
- Target name: SW48
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL330201
- Molecule type: Small molecule
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## 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: Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cc(O)cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL99398
- Molecule type: Small molecule
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 3.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of p21 protein expression in human PNT1A cells at 10 uM incubated for 8 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: PNT1A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL48802
- Preferred name: SULFORAPHANE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 177.29
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## 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: S=C=NCCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2178736
- Molecule type: Small molecule
- Molecular weight: 164.23
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.25
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0