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Compound Detail

CHEMBL1405150

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CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1405150
Phase Preclinical
Structure Type MOL
InChI Key YTYAAHOPRAVKJV-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.8
MW (Da)
4.27
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClN2O2S
MW 346.84
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.71

Activity Summary

EC50 8 meas. best 6.43
IC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.43 5.61 372.0 2
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 6.42 6.21 380.0 2
Unchecked
CHEMBL612545
 EC50 6.32 5.2133 480.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 21.38 mL.min-1.g-1 Homo sapiens
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 150.0 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 372.0 nM 6.43 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 380.0 nM 6.42 Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... 21739938
Unchecked EC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 692.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 1000.0 nM 6.0 Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... 21739938
Unchecked EC50 = 1126.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 16350.0 nM 4.79 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 34734.0 nM 4.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 61278.0 nM 4.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked EC50 = 65856.0 nM 4.18 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -

Literature References

PubMed DOI Target Context # Activities
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX12 3
21739938 10.1021/jm2005089 Unchecked 3
- 10.6019/CHEMBL3301361 ADMET 3
- 10.6019/CHEMBL3301361 No relevant target 2
21739938 10.1021/jm2005089 Polyunsaturated fatty acid 5-lipoxygenase 1
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX15 1
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX15B 1

Data from ChEMBL 36 via Core Engine