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 TNF-alpha-induced VCAM-1 expression in the human microvascular endothelial cell line HMEC-1
- Assay organism: Homo sapiens
- Assay cell type: HMEC
- Target name: HMEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL186986
- Molecule type: Small molecule
- Molecular weight: 938.26
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 188.69
- LogP: 5.67
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2448561
- Molecule type: Small molecule
- Molecular weight: 977.3
- Heavy atoms: 70
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 212.48
- LogP: 5.95
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antialgal activity against Selenastrum capricornutum assessed as inhibition measured for 96 hr
- Assay organism: Selenastrum capricornutum
- Target name: Selenastrum capricornutum
- Target type: ORGANISM
- Target organism: Selenastrum capricornutum

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL1488010
- Preferred name: HAPLAMINE
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15900; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2c(O)nc3ccccc3c2O1
- Properties:
- ChEMBL ID: CHEMBL1507844
- Preferred name: FLINDERSINE
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiretroviral activity against wild type HIV1 in MT4 cells by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC(=O)c1[nH]c2cc(F)c(F)cc2c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL394582
- Molecule type: Small molecule
- Molecular weight: 336.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.02
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
- Properties:
- ChEMBL ID: CHEMBL398174
- Molecule type: Small molecule
- Molecular weight: 380.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.02
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human RKO cells implanted in BALB/c nude mouse assessed as suppression of Ki67 expression level in tumor lysates at 4 to 8 mg/kg, ip administered three times per week for 21 days by Western blotting analysis
- Assay organism: Homo sapiens
- Assay tissue: Neoplasm
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4858733
- Molecule type: Unknown
- Molecular weight: 811.97
- Heavy atoms: 58
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 288.54
- LogP: 3.45
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## 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: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C1=C(c2c(O)cccc2O)c2c(O)cc(C)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4862906
- Molecule type: Unknown
- Molecular weight: 793.96
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 271.47
- LogP: 3.64
- Rotatable bonds: 24
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MES-SA/Dx5 cells
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1972860
- Preferred name: ELESCLOMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 400.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at rat mGlu4 receptor expressed in HEK293 cells assessed as effect on L-AP4-induced inositol phosphate accumulation incubated for 30 mins by florescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2ccccn2)ccc1C#Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3596586
- Molecule type: Small molecule
- Molecular weight: 362.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1672234
- Molecule type: Small molecule
- Molecular weight: 381.82
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.32
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The ability to inhibit rat liver Dihydrofolate reductase was tested
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(n1)CCC(Cc1ccc(OC(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL7062
- Molecule type: Small molecule
- Molecular weight: 338.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(CN2CCc3nc(N)nc(N)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL7139
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.52
- LogP: 1.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Carboxypeptidase B2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(O)cc2-c2ccccc2)CCP1(=O)O
- Properties:
- ChEMBL ID: CHEMBL4875723
- Molecule type: Unknown
- Molecular weight: 432.46
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.09
- LogP: 3.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: NCCCC[C@]1(C(=O)O)CN(Cc2ccccc2)CCP1(=O)O
- Properties:
- ChEMBL ID: CHEMBL4864497
- Molecule type: Unknown
- Molecular weight: 340.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.86
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum PK7
- Assay organism: Plasmodium falciparum
- Target name: Putative uncharacterized protein pk7
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
- Properties:
- ChEMBL ID: CHEMBL496113
- Molecule type: Small molecule
- Molecular weight: 357.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.22
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CC#N)cc3)n2n1
- Properties:
- ChEMBL ID: CHEMBL498180
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.24
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SPR Assay: Surface plasmon resonance data was collected on a Biacore T200 or 3000 system (GE Healthcare) at 25° C. Streptavidin was immobilized on a CM5 (GE Healthcare) or CMD500d sensor chip (XanTec Bioanalytics) using standard amine-coupling chemistry at 25° C. with HBS-N (10 mM HEPES, 0.15 M NaCl, pH 7.4) as the running buffer. Briefly, the carboxymethyl dextran surface was activated with a 12 min injection of a 1:1 ratio of 0.4 M 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC)/0.1 M N-hydroxy succinimide (NHS) at a flow rate of 10 μL/min. For capture of streptavidin, protein was diluted to 0.2 mg/mL in 10 mM sodium acetate (pH 4.5) and captured by injecting 100 μL onto the activated chip surface. Residual activated groups were blocked with a 7 min injection of 1 M ethanolamine (pH 8.5). Avi-tagged PCSK9 protein was captured on the streptavidin surface by injection of 150 μL of protein diluted to 16 pg/mL in FIBS-N, 0.05% tween-20, 0.1 mM CaCl2. Typical surface densities obtained were 8000-10000 RU. SPR binding data were obtained using an appropriate dilution series of each compound at a flow rate of 30 μL/min, with a capture time of 100 s and dissociation times of 300 s. Running buffer for compound binding studies was FIBS-N, 0.05% tween-20, 0.1 mM CaCl2), 4% DMSO. Data were corrected for DMSO excluded volume effects. All data were double-referenced for blank injections and reference surface using standard processing procedures and data processing and kinetic fitting were performed using Scrubber software, version 2c (BioLogic Software).
- Target name: Proprotein convertase subtilisin/kexin type 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncccc1-c1ccc2nc(NCC(C)CNc3ncc(SC)cn3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5995399
- Molecular weight: 452.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 84.85
- LogP: 5.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1100; units nM; pChEMBL 5.96; comment 1265757

## Query Molecule B
- Canonical SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NC4CN(C)C4)cc3s2)nc1
- Properties:
- ChEMBL ID: CHEMBL6038692
- Molecular weight: 457.63
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 95.07
- LogP: 3.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Concentration required to protect CEM-SS cells from HIV-1 mediated uM
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@H](C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL267208
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.77

## 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL7760
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5199259
- Molecular weight: 446.55
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 124.52
- LogP: 1.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## 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: C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
- Properties:
- ChEMBL ID: CHEMBL4070442
- Molecule type: Small molecule
- Molecular weight: 372.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.85
- LogP: 0.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells assessed as increase in cleaved caspase-9 expression at 2 uM measured after 24 hrs by immunoblotting 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: N[C@@H]1CCN(C(=O)c2cc3c(O)c4c(c(O)c3o2)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4589097
- Molecule type: Unknown
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## 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: N[C@H]1CCN(C(=O)c2coc3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4206850
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of trypsin-like activity of proteasome in human Jurkat cells at 50 uM after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2376191
- Molecule type: Small molecule
- Molecular weight: 621.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 8.16
- Rotatable bonds: 4
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## 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: C[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2376193
- Molecule type: Small molecule
- Molecular weight: 635.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 8.55
- Rotatable bonds: 4
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1