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: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL210635
- Preferred name: GENKWANIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 979; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL77588
- Molecule type: Small molecule
- Molecular weight: 360.32
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.59
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in parasite growth incubated for 72 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL189862
- Molecule type: Small molecule
- Molecular weight: 544.64
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.39
- LogP: 5.38
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL527864
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.2
- LogP: 2.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human K562 cells assessed as accumulation at G2/M phase at 0 to. 1 ug/ml after 24 hrs by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2c3ccccc3Oc3cc(C#N)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1801918
- Molecule type: Small molecule
- Molecular weight: 342.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.56
- LogP: 4.65
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## 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: COc1ccc(C(=O)N2c3ccccc3Oc3cc(C#N)ccc32)cc1O
- Properties:
- ChEMBL ID: CHEMBL1802017
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.79
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against serine beta-lactamase producing Mycobacterium tuberculosis H37Rv assessed as reduction in microbial cell number at MIC preincubated in middlebrook 7H9 medium for 7 days and further incubated in middlebrook 7H11/BSA supplemented with OADC for 3 weeks by serial dilution based colony counting method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4437396
- Molecule type: Unknown
- Molecular weight: 416.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- 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: O=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3394640
- Molecule type: Small molecule
- Molecular weight: 402.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC[C@]13C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL3955249
- Molecule type: Small molecule
- Molecular weight: 654.71
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 157.8
- LogP: 3.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C(C)(C)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL5678790
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat EP4 receptor expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL551951
- Molecule type: Small molecule
- Molecular weight: 365.54
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.91
- LogP: 3
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2533; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL553468
- Molecule type: Small molecule
- Molecular weight: 369.53
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 3.78
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PKC-alpha translocation from cytosol to plasma membrane in human platelet at 1 to 10 uM measured after 1 min by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL4104319
- Molecule type: Small molecule
- Molecular weight: 544.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 3.7
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

## 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: C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4071723
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for anti HIV-1 activity against PBM cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C2C=CC(CO)C2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL168395
- Molecule type: Small molecule
- Molecular weight: 207.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.14
- LogP: -0.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL355081
- Molecule type: Small molecule
- Molecular weight: 269.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: -0.21
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as protection against virus-induced cytotoxicity after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3560; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: Cn1c2ccccc2c2cc(C(=O)N3CCN(c4ccccc4F)CC3)nc(-c3ccccc3)c21
- Properties:
- ChEMBL ID: CHEMBL3398383
- Molecule type: Small molecule
- Molecular weight: 464.54
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of elasticity in human molar dentin at 3.5 mg after 1 hr by flexural assay
- Assay organism: Homo sapiens
- Assay tissue: Dentine
- Target name: Dentine
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL4475857
- Molecule type: Unknown
- Molecular weight: 578.53
- Heavy atoms: 42
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 220.76
- LogP: 3
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## 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: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL4514734
- Molecule type: Unknown
- Molecular weight: 578.53
- Heavy atoms: 42
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 220.76
- LogP: 3
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4171902
- Molecule type: Small molecule
- Molecular weight: 267.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc3ccc(C(=O)c4ccc(F)c(O)c4)nc3c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4164239
- Molecule type: Small molecule
- Molecular weight: 373.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.42
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human MDA-MB-231 cells xenografted in female BALB/c nude mouse assessed as tumor growth inhibition at 25 mg/kg, ip
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5187439
- Molecular weight: 741.86
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 202.15
- LogP: 4.88
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3809489
- Preferred name: BEMCENTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 506.66
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.78
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA104 RecN2-4 at 0.25 to 50 uM measured for 4 hrs with 5 mins interval by Vitotox luminescence assay in presence of S9 liver extract
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL3238359
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.33
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CC(C)(C)C1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1C2
- Properties:
- ChEMBL ID: CHEMBL3238355
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 4.34
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PRXF 22Rv1 cells by propidium iodide-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2152473
- Preferred name: ELAIOMYCIN H
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.75
- LogP: 1.81
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8010; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C\[N+]([O-])=N\[C@@H](COC)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2152468
- Preferred name: ELAIOMYCIN
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.89
- LogP: 2.83
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4080020
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## 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 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CC(C)N1CCN(CCCCCCOc2ccc3c(c2)NC(=O)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL4064374
- Molecule type: Small molecule
- Molecular weight: 373.54
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.54
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.6