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 purified human recombinant APE1 expressed in Escherichia coli M15 cells
- Assay organism: Homo sapiens
- Assay cell type: M15
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2[nH]c(SCCC(=O)O)nc12
- Properties:
- ChEMBL ID: CHEMBL510282
- Molecule type: Small molecule
- Molecular weight: 239.26
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.78
- LogP: 0.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cc1oc(C(=O)O)cc1CSCC(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL448958
- Molecule type: Small molecule
- Molecular weight: 258.29
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse cathepsin S by fluorescence assay
- Assay organism: Mus musculus
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL461619
- Molecule type: Small molecule
- Molecular weight: 522.6
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL481170
- Molecule type: Small molecule
- Molecular weight: 486.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE by Ellman's method
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(OC(=O)N3CCCCC3)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL4872071
- Molecule type: Unknown
- Molecular weight: 383.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.3
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 94; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)C)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4850938
- Molecule type: Unknown
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.61
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17AAG-induced HSF1-mediated HSP72 expression in human U2OS cells preincubated for 1 hr followed by 17AAG addition measured after overnight incubation by ArrayScan analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Heat shock factor protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
- Properties:
- ChEMBL ID: CHEMBL3944589
- Molecule type: Small molecule
- Molecular weight: 288.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.52
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 842; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CN(C)C1CCN(c2ccc(Nc3cc(-n4cnc5ccccc54)ncn3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3946252
- Molecule type: Small molecule
- Molecular weight: 414.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Jurkat cells
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL551369
- Molecule type: Small molecule
- Molecular weight: 511.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.7
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3885413
- Molecule type: Small molecule
- Molecular weight: 479.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.24
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against protease-resistant HIV1 isolate 92UG037 infected in human PBMC assessed as inhibition of viral p24 antigen production after 4 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)Nc3ccc(F)cc3)c2c1C#N
- Properties:
- ChEMBL ID: CHEMBL1645085
- Molecule type: Small molecule
- Molecular weight: 376.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.46
- LogP: 3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C#N
- Properties:
- ChEMBL ID: CHEMBL1645090
- Molecule type: Small molecule
- Molecular weight: 517.63
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.91
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
- Assay organism: Rattus norvegicus
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccccc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL327534
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3cccc(Br)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL101581
- Molecule type: Small molecule
- Molecular weight: 360.21
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL1956740
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 92.43
- LogP: 1.61
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 390; units nM; pChEMBL 6.41; comment 277765

## Query Molecule B
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1
- Properties:
- ChEMBL ID: CHEMBL1956741
- Molecule type: Small molecule
- Molecular weight: 330.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.34
- LogP: 1.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human MCF7 cells assessed as change in DHDL level at 20 mg/kg, iv measured every 2 days for 19 days by biochemical analysis
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## 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: O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
- Properties:
- ChEMBL ID: CHEMBL5564044
- Molecular weight: 569.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.04
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human A498 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL300389
- Molecule type: Small molecule
- Molecular weight: 355.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.96
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 359.13; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
- Properties:
- ChEMBL ID: CHEMBL401930
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 106.27
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
- Assay organism: Homo sapiens
- Assay cell type: NIH 3T3
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL45
- Preferred name: MELATONIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.35; units nM; pChEMBL 9.45

## Query Molecule B
- Canonical SMILES: O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL242786
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition HBsAg secretion in human HepG2.2.15 cells treated for 3 days followed by medium replacement without compound measured after 2 days by CLIA
- Assay organism: Homo sapiens
- Assay cell type: HepG2 2.2.15
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL4283853
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
- Properties:
- ChEMBL ID: CHEMBL5594797
- Molecular weight: 978.06
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 257.82
- LogP: 2.86
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GST-tagged PTP SHP1 at 100 ug/mL
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)C(OC(=O)CCCCCCCCCCCCCCC)C1
- Properties:
- ChEMBL ID: CHEMBL449388
- Preferred name: LIPIDYL PSEUDOPTERANE D
- Molecule type: Small molecule
- Molecular weight: 610.83
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 9.11
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.07

## 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@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL508425
- Preferred name: LIPIDYL PSEUDOPTERANE A
- Molecule type: Small molecule
- Molecular weight: 626.83
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.27
- LogP: 8.08
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCAP cells after 72 hrs by Alamar Blue 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(O)c1ccccc1-n1ccc2c([nH]c3ccccc32)c1=O
- Properties:
- ChEMBL ID: CHEMBL3309495
- Molecule type: Small molecule
- Molecular weight: 304.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 75.09
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44900; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-n2c1c1[nH]c3ccccc3c1cc2=O
- Properties:
- ChEMBL ID: CHEMBL3309494
- Molecule type: Small molecule
- Molecular weight: 286.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse +SA cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: +SA cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(C)C3
- Properties:
- ChEMBL ID: CHEMBL2380627
- Molecule type: Small molecule
- Molecular weight: 451.7
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 8.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(CCCCCO)C3
- Properties:
- ChEMBL ID: CHEMBL2380463
- Molecule type: Small molecule
- Molecular weight: 537.83
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 8.9
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.77