jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Programmed cell death protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4583803
- Molecule type: Unknown
- Molecular weight: 1856.93
- Heavy atoms: 132
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 27
- TPSA: 904.94
- LogP: -11.34
- Rotatable bonds: 59
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4544177
- Molecule type: Unknown
- Molecular weight: 2223.55
- Heavy atoms: 156
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 32
- TPSA: 978.22
- LogP: -8.1
- Rotatable bonds: 76
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Nrf2-Keap1 protein-protein interaction in rat PC-12 cells by Western blotting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: KEAP1/NRF2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2c(c(O)cc3occ(-c4ccc(F)cc4F)c(=O)c23)CC1O
- Properties:
- ChEMBL ID: CHEMBL5409973
- Molecular weight: 374.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2coc3cc(O)c4c(c3c2=O)OC(C)(C)C=C4)cc1
- Properties:
- ChEMBL ID: CHEMBL5436227
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/CNC1CCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5566473
- Molecular weight: 539.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 6.02
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.26; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5591496
- Molecular weight: 530
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 6.18
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in RAW264.7 cells at 3 uM compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
- Assay organism: Bacillus anthracis
- Assay cell type: RAW264.7
- Target name: Protective antigen
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2179141
- Molecule type: Small molecule
- Molecular weight: 438.48
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.64
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## 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: NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2179142
- Molecule type: Small molecule
- Molecular weight: 402.41
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 144.38
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EIF1A (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL451930
- Preferred name: PLITIDEPSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1110.36
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 284.74
- LogP: 2.52
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.11

## 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: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL414042
- Molecule type: Small molecule
- Molecular weight: 1112.37
- Heavy atoms: 79
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 287.9
- LogP: 2.32
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Probable nuclear hormone receptor HR3
- Target type: SINGLE PROTEIN
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1445011
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## 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: COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1518643
- Molecule type: Small molecule
- Molecular weight: 413.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus A2 infected in human RD cells assessed as reduction in cytopathic effect incubated for 2 to 3 days by MTS assay
- Assay organism: rhinovirus A2
- Target name: rhinovirus A2
- Target type: ORGANISM
- Target organism: rhinovirus A2

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4574818
- Molecule type: Unknown
- Molecular weight: 458.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.42
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4471507
- Molecule type: Unknown
- Molecular weight: 416.53
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R14 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as effect on intracellular calcium level at 100 uM by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1
- Properties:
- ChEMBL ID: CHEMBL4582048
- Molecule type: Unknown
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.6
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.53

## 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/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)C2CC1
- Properties:
- ChEMBL ID: CHEMBL4540311
- Molecule type: Unknown
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4438542
- Molecule type: Unknown
- Molecular weight: 344.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.28
- LogP: 2.68
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2c(=O)c2c1[nH]c1c(=O)c3ccccc3c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4554800
- Molecule type: Unknown
- Molecular weight: 327.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.07
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CON1C(C)(C)CC(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4174960
- Molecule type: Small molecule
- Molecular weight: 528.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.32
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.63

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

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

## Query Molecule B
- Canonical SMILES: CN(O)C(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL2436415
- Molecule type: Small molecule
- Molecular weight: 167.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 0.85
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.1

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 after 5 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sccc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
- Properties:
- ChEMBL ID: CHEMBL4569759
- Molecule type: Unknown
- Molecular weight: 634.72
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.15
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.04; units nM; pChEMBL 10.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(NC(=O)CCC(C)(C)SSC)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
- Properties:
- ChEMBL ID: CHEMBL4584305
- Molecule type: Unknown
- Molecular weight: 769.95
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 156.25
- LogP: 7.27
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at mouse RXRalpha assessed as inhibition of 9-cis-retinoic acid-induced response by differential proteolytic sensitivity assay
- Assay organism: Mus musculus
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C=C(\C)c1ccc(C)c(=O)o1)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL402204
- Preferred name: STELLETTIN B
- Molecule type: Small molecule
- Molecular weight: 462.63
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 6.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.37

## 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(=C/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL463717
- Preferred name: STELLETTIN G
- Molecule type: Small molecule
- Molecular weight: 464.65
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 6.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase HCK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL3781102
- Molecule type: Small molecule
- Molecular weight: 562.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.17
- LogP: 7.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3780488
- Molecule type: Small molecule
- Molecular weight: 576.7
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.17
- LogP: 7.25
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Nav 1.7 In Vitro Patch Express (PX) Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. Three to five cells were tested per concentration, and IC50 curves were fitted to percent inhibition as a function of concentration.
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(O[C@@H]2CC[C@H]2C)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5748305
- Molecular weight: 442.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66; comment 645848

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cccc(Cl)c2C)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5995906
- Molecular weight: 499.35
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.33