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: ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length human MEK4 (Carna Biosciences) was measured using the ADP-Glo assay (Promega) with 3 μM recombinant full-length human p38α (MAPK14). The concentration of ATP used for high throughput screening was 3 μM (equal to the ATP KM value for MEK4). For ATP competition studies, the ATP concentration was varied (1, 4, 12, or 45 μM). Standard ADP-Glo assay buffer contained 25 mM Tris-HCl, 5 mM beta-glycerophosphate, 2 mM dithiothreitol (DTT), 0.1 mM Na3VO4, and 10 mM MgCl2 at pH 7.5. Triton X-100 was added at a final concentration of 0.01% (w/v) for the aggregation studies. For MEK family profiling, recombinant active full-length human MEK1, 2, 3, 4, 5, 6, and 7 (Carna Biosciences) were used together with 3 μM recombinant full-length substrates. p38α was used for MEK3, 4, and 6. Jnk1B (MAPK8) was used for MEK4 and 7. Erk2 (MAPK1) was used for MEK1 and 2. Erk5 (MAPK7) was used for MEK5. All reactions included 0.6 μM ATP, a concentration that was at least 2-fold below the empirically determined ATP KM values for all MEKs.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(-c2n[nH]c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5897699
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 2.93
- 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 = 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 8300; units nM; pChEMBL 5.08; comment 1180358

## Query Molecule B
- Canonical SMILES: Cc1cccc2[nH]nc(-c3ccc(O)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL5960388
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans SC 53124 after 24 hrs by NCCLS broth microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: OPM-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL5420257
- Molecular weight: 582.59
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.03
- LogP: 7.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.15

## 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[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4297329
- Preferred name: PIFUSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 424.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.19
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL227744
- Preferred name: NITROARGININE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 219.2
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 154.37
- LogP: -1.52
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 L130G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1916191
- Molecule type: Small molecule
- Molecular weight: 784.93
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 6.97
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1916194
- Molecule type: Small molecule
- Molecular weight: 812.98
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.6
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LnCaP cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL205622
- Molecule type: Small molecule
- Molecular weight: 395.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.12
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)c2ncc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL377936
- Molecule type: Small molecule
- Molecular weight: 506.29
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 161.26
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of TRAIL-induced cytotoxicity against human HeLa cells assessed as reduction in cell growth at cytotoxic IC50 measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccco1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4469427
- Molecule type: Unknown
- Molecular weight: 380.53
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.57
- LogP: 3.8
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.4

## 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: CCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4455128
- Molecule type: Unknown
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.57
- LogP: 3.39
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
- Assay organism: Homo sapiens
- Assay cell type: CKO-K1
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: Br.Fc1ncccc1C1CCC2=C(C1)C(=C1N=NN=N1)N=N2
- Properties:
- ChEMBL ID: CHEMBL1204125
- Molecule type: Small molecule
- Molecular weight: 364.18
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.05
- LogP: 4.79
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL3092995
- Preferred name: JNJ-26489112
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 278.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.65
- LogP: 0.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2135885
- Molecule type: Small molecule
- Molecular weight: 431.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.52
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell vaibility at 25 uM by WST-1 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: C[C@H](N)C(=O)N1CCN(C(=S)SCc2ccc([N+](=O)[O-])cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5397862
- Molecular weight: 404.95
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.71
- LogP: 2.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.47

## 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: Cl.O=C([C@@H]1CCCN1)N1CCN(C(=S)SCc2ccc([N+](=O)[O-])cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5398805
- Molecular weight: 430.98
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.72
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: C180-13S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL220692
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.42
- LogP: 3.83
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 after 72 hrs by parasite lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2069614
- Molecule type: Small molecule
- Molecular weight: 951.22
- Heavy atoms: 69
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 228.98
- LogP: 6.64
- Rotatable bonds: 28
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 161; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2069617
- Molecule type: Small molecule
- Molecular weight: 554.09
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.45
- LogP: 4.65
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of phenylsulphonate-rhodamine from RBBP9 transfected in human MDA-MB-231 cells proteomes after 30 mins by SDS-PAGE gel fluorescence assay
- Assay cell type: MDA-MB-231
- Target name: Serine hydrolase RBBP9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1093346
- Molecule type: Small molecule
- Molecular weight: 280.74
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.55
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.49

## 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[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL50588
- Preferred name: EMETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL5288437
- Molecular weight: 593.73
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 194.91
- LogP: -1.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 730; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5270563
- Molecular weight: 731.92
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 215.14
- LogP: -0.04
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
- Assay organism: Rattus norvegicus
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2324411
- Molecule type: Small molecule
- Molecular weight: 465.92
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 124; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2325014
- Preferred name: PF-05089771
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.99
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.82