jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal His6-tagged human TEAD4 YAP binding domain (217 to 434 residues) expressed in Escherichia coli C43 (DE3) cells by ITC method
- Assay organism: Homo sapiens
- Target name: Transcriptional enhancer factor TEF-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL63323
- Preferred name: NIFLUMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 282.22
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL23588
- Preferred name: FLUFENAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.23
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SW620 cells expressing wild type B-RAF assessed as inhibition of cell proliferation incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2144069
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.81
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL1229517
- Preferred name: VEMURAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 489.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hyperlocomotor activity in Wistar rat assessed as total distance travelled at 3 to 10 mg/kg, ip after 60 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4087909
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.14
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## 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: [2H]C([2H])([2H])Oc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4086965
- Molecule type: Small molecule
- Molecular weight: 324.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.14
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL2314156
- Molecule type: Small molecule
- Molecular weight: 646.68
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 212.14
- LogP: 3.84
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 485; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2314159
- Molecule type: Small molecule
- Molecular weight: 582.6
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 189.33
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Mitogen-activated protein kinase kinase kinase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1738757
- Preferred name: REBASTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 553.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.06
- LogP: 6.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3059; units nM; pChEMBL 5.51; comment Active

## Query Molecule B
- Canonical SMILES: COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3545083
- Preferred name: RGB-286638
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 115.06
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)c(Cl)c3)o2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL5431739
- Molecular weight: 450.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.07
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
- Properties:
- ChEMBL ID: CHEMBL5080299
- Molecule type: Unknown
- Molecular weight: 335.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.68
- LogP: 4.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity at wild type human GHSR assessed as inhibition of ghrelin-induced BODIPY-FL GTPgammaS binding to Gq protein at 10 uM preincubated for 30 mins in presence of Galphaq and Gbeta1gamma2 followed by BODIPY-FL GTPgammaS addition and measured after 10 mins by lipid nanodisc-based fluorescence spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4760409
- Molecule type: Unknown
- Molecular weight: 693.81
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 146.95
- LogP: 5.73
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.09

## 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: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4800459
- Molecule type: Unknown
- Molecular weight: 663.78
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 137.72
- LogP: 5.72
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GRK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Beta-adrenergic receptor kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
- Properties:
- ChEMBL ID: CHEMBL1738878
- Molecule type: Small molecule
- Molecular weight: 463.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3809020
- Molecule type: Small molecule
- Molecular weight: 558.57
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 146.47
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL253952
- Molecule type: Small molecule
- Molecular weight: 532.55
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.56
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19800; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL557580
- Preferred name: MURAGLITAZAR CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 553.01
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.33
- LogP: 5.79
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity against CD22 adhesion protein in ELISA competition assay;no effect
- Target name: B-cell receptor CD22
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)[O-])O[C@H]1C(O)C(O)CO.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3215499
- Molecule type: Small molecule
- Molecular weight: 817.68
- Heavy atoms: 56
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 21
- TPSA: 378.92
- LogP: -10.42
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## 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: CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)[O-])O[C@H]1C(O)C(O)CO.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3215498
- Molecule type: Small molecule
- Molecular weight: 919.73
- Heavy atoms: 61
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 24
- TPSA: 425.12
- LogP: -13.93
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
- Assay organism: Mus musculus
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Clc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3805409
- Molecule type: Small molecule
- Molecular weight: 390.87
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.06
- LogP: 5.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1830; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: c1ccc(COc2cccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3805508
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.29
- LogP: 6.39
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL2069723
- Molecule type: Small molecule
- Molecular weight: 387.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8274; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1
- Properties:
- ChEMBL ID: CHEMBL2069725
- Molecule type: Small molecule
- Molecular weight: 458.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.42
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mdm2 -p53 protein interaction in human SNJSA1 cells assessed as induction of p53 protein at 20 uM after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SNJSA1
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1688303
- Molecule type: Small molecule
- Molecular weight: 478.93
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.91
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## 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=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1688304
- Molecule type: Small molecule
- Molecular weight: 478.93
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.91
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Clostridium difficile ribotype 027 M7404 spores infected in antibiotic cocktail-induced CDI C57BL/6J mouse model assessed as decrease in diarrhea at 100 mg/kg administered via oral gavage for every 12 hrs starting from 6 hrs post-infection and measured at 24 hrs post infection
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4545479
- Molecule type: Unknown
- Molecular weight: 814.91
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 196.9
- LogP: 6.55
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## 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: CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)ccc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4472920
- Molecule type: Unknown
- Molecular weight: 696.29
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.56
- LogP: 6.95
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0