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: Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastigote after 72 hrs by inverted microscopic analysis
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4566159
- Molecule type: Unknown
- Molecular weight: 398.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.84
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5510; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: C=CCn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4551139
- Molecule type: Unknown
- Molecular weight: 408.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22.75
- LogP: 6.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL296468
- Preferred name: BMS-387032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.05
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H460a cells
- Assay organism: Homo sapiens
- Assay cell type: H460a
- Target name: Cyclin-dependent kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL235345
- Molecule type: Small molecule
- Molecular weight: 371.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.35
- LogP: 4.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.7

## 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 2490; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
- Properties:
- ChEMBL ID: CHEMBL396377
- Molecule type: Small molecule
- Molecular weight: 255.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.34
- LogP: 2.16
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length HDAC1 expressed in HEK293 cells after 15 mins by fluorescence assay
- Assay cell type: HEK293
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1096982
- Molecule type: Protein
- Molecular weight: 599.69
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 160.7
- LogP: 2.22
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
- Properties:
- ChEMBL ID: CHEMBL1096986
- Molecule type: Small molecule
- Molecular weight: 655.76
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 188.52
- LogP: 2.35
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 after 1 hr
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1081198
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.24
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: COc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1080639
- Molecule type: Small molecule
- Molecular weight: 544.41
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.47
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c(C(F)F)c1F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4642631
- Molecule type: Unknown
- Molecular weight: 682.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.28
- LogP: 7.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1539; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4642733
- Molecule type: Unknown
- Molecular weight: 688.55
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.52
- LogP: 5.67
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by micro broth dilution method
- Assay organism: Trichophyton mentagrophytes
- Target name: Trichophyton mentagrophytes
- Target type: ORGANISM
- Target organism: Trichophyton mentagrophytes

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL562
- Preferred name: GRISEOFULVIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.77
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(C(F)(F)F)cc2)=CC(=O)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL1956512
- Molecule type: Small molecule
- Molecular weight: 496.87
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release at 10 uM by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: Neurotensin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1549492
- Molecule type: Small molecule
- Molecular weight: 404.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## 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)[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3356862
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 2.68
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
- Properties:
- ChEMBL ID: CHEMBL3622821
- Preferred name: UPADACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 380.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.32
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 864; units nM; pChEMBL 6.06; comment 1016358

## Query Molecule B
- Canonical SMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL234085
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2370066
- Molecule type: Protein
- Molecular weight: 925.1
- Heavy atoms: 67
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 291.01
- LogP: 2.86
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL315841
- Molecule type: Protein
- Molecular weight: 910.08
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 264.99
- LogP: 3.78
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse assessed as motor impairment at 100 mg/kg, ip measured for one min by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cl)c(OCCCCN[C@H](C)CO)c1
- Properties:
- ChEMBL ID: CHEMBL4281769
- Molecule type: Small molecule
- Molecular weight: 271.79
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## 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: CCC(O)CNCCOCCOc1cc(Cl)ccc1C
- Properties:
- ChEMBL ID: CHEMBL4293254
- Molecule type: Small molecule
- Molecular weight: 301.81
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 2.4
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration producing half-maximal inhibition of specific binding of. [125I]neurokinin A to NK-2 receptors in the hamster urinary bladder
- Assay organism: Cricetulus griseus
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL307433
- Molecule type: Protein
- Molecular weight: 907.08
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 332.97
- LogP: -0.84
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 637; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL306072
- Molecule type: Protein
- Molecular weight: 911.1
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 332.97
- LogP: -1.67
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNF-alpha-induced NF-kappaB activation expressed in HEK293T cells at 30 uM by luciferase reporter gene assay
- Assay cell type: HEK-293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
- Properties:
- ChEMBL ID: CHEMBL195008
- Preferred name: NECROSTATIN
- Molecule type: Small molecule
- Molecular weight: 259.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.8

## 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: COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL396100
- Molecule type: Small molecule
- Molecular weight: 383.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 67.91
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity in db/db mouse assessed as reduction of blood glucose level at 0.2 mg/kg, ip measured at 240 mins relative to vehicle-treated control
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL410972
- Molecule type: Protein
- Molecular weight: 3297.68
- Heavy atoms: 234
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 46
- TPSA: 1385.09
- LogP: -14
- Rotatable bonds: 108
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)(C)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3086851
- Molecule type: Unknown
- Molecular weight: 3311.71
- Heavy atoms: 235
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 46
- TPSA: 1385.09
- LogP: -13.75
- Rotatable bonds: 107
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0