jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of HIV protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)=C(O)O1
- Properties:
- ChEMBL ID: CHEMBL115743
- Molecule type: Small molecule
- Molecular weight: 533.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 6.91
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)=C(O)O1
- Properties:
- ChEMBL ID: CHEMBL326566
- Molecule type: Small molecule
- Molecular weight: 551.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 7.05
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell proliferation measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccccc3F)nn1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL4854592
- Molecule type: Unknown
- Molecular weight: 342.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3cccc(C#N)c3)nn1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL4848610
- Molecule type: Unknown
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.81
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3354495
- Molecule type: Small molecule
- Molecular weight: 540.45
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.21
- LogP: 4.69
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3354494
- Molecule type: Small molecule
- Molecular weight: 483.36
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.97
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse primary hepatocytes at 15 uM after 24 hrs by alamar blue fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1928849
- Preferred name: BALSAMINOL F
- Molecule type: Small molecule
- Molecular weight: 458.73
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C=C2[C@@H](CC[C@H](OC(C)=O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]3(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1928853
- Preferred name: TRIACETYLBALSAMINOL F
- Molecule type: Small molecule
- Molecular weight: 584.84
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 7.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL575948
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.17
- LogP: 1.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1740; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL591429
- Preferred name: PAC-1
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.17
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nc(NC(=O)c2cc(-c3ccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cc3)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2324627
- Molecule type: Small molecule
- Molecular weight: 681.75
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 158.38
- LogP: 4.98
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.15; units nM; pChEMBL 9.82

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(-c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cc2)cn1C
- Properties:
- ChEMBL ID: CHEMBL2324624
- Molecule type: Small molecule
- Molecular weight: 544.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.46
- LogP: 4.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human 5-hydroxytryptamine 1D receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL297471
- Molecule type: Small molecule
- Molecular weight: 270.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PANX1 in rat H9C2 cells assessed as reduction in HOS-induced ATP release at 12.5 to 100 uM preincubated for 10 mins followed by HOS solution addition and measured after 30 mins by bioluminescence analysis
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: Pannexin-1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5414549
- Molecular weight: 1461.61
- Heavy atoms: 105
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 592.44
- LogP: -4.57
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## 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)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5407280
- Molecular weight: 1461.61
- Heavy atoms: 105
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 592.44
- LogP: -4.57
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of TRKB
- Assay organism: Homo sapiens
- Target name: BDNF/NT-3 growth factors receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4538174
- Preferred name: ERKi
- Molecule type: Unknown
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 102.93
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## 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 % Control; relation =; value 63.6; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3609749
- Molecule type: Small molecule
- Molecular weight: 514.48
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.07
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Brain
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1
- Properties:
- ChEMBL ID: CHEMBL2179563
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.64
- LogP: 3.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
- Properties:
- ChEMBL ID: CHEMBL1559
- Preferred name: MICONAZOLE NITRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 479.15
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.42
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccc(CNc3ccnc(-c4cnc5ccccn45)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5430505
- Molecular weight: 377.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: COCCOc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)c5)cc4)ncn3)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL5403975
- Molecular weight: 455.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.39
- LogP: 3.83
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-ulcerative colitis activity in acetic acid-induced ulcerative colitis Wistar rat model assessed as reduction in onset of diarrhea at 400 mg/kg, po administrated for 14 days and measured during initial 8 to 9 days of treatment
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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: Cc1cc(=O)oc2c(/N=N/c3ccc(O)c(C(=O)O)c3)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4878919
- Molecule type: Unknown
- Molecular weight: 340.29
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.69
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in rat liver microsomes assessed as CYP450-mediated compound formation treated with gambogic acid at 50 uM preincubated for 10 mins followed by NADPH addition measured after 1 hr by LC-DAD-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)O)OC4(C)C)C1OC12C3=O
- Properties:
- ChEMBL ID: CHEMBL3527340
- Molecule type: Small molecule
- Molecular weight: 644.76
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.89
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C3=O)C(O)[C@@H]3C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C3=O
- Properties:
- ChEMBL ID: CHEMBL2205164
- Molecule type: Small molecule
- Molecular weight: 646.78
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.59
- LogP: 6.29
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC cells assessed as reduction in metabolic activity at 10 uM incubated for 18 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)O)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4463682
- Molecule type: Unknown
- Molecular weight: 357.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.38
- LogP: 2.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## 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: CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NCCOCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c4ccc(O)c(OC)c4)C(C)C)C(=O)OCC)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5185123
- Molecular weight: 933.03
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 309.57
- LogP: 1.72
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3) cells at 100 uM using FC5 as fluorogenic reporter substrate preincubated at 10 to 300 mins followed by substrate addition
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1778420
- Molecule type: Small molecule
- Molecular weight: 166.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 0.67
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## 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: O=C(O)C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1609
- Preferred name: MANDELIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 0.8
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0