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Compound Detail

CHEMBL1370513

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CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1370513
Phase Preclinical
Structure Type MOL
InChI Key LKWVVCSJBMZGAM-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.62
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.77
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 C17H16N2O2S
MW 312.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.57

Activity Summary

EC50 6 meas. best 6.32
IC50 3 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 5.712 480.0 5
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.82 5.82 1511.0 1
Unchecked
CHEMBL612545
 IC50 5.79 5.005 1610.0 2
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 480.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1392.0 nM 5.86 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1475.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 1511.0 nM 5.82 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 1610.0 nM 5.79 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 3400.0 nM 5.47 Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... 21739938
Unchecked EC50 = 3586.0 nM 5.45 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 8017.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 60400.0 nM 4.22 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
21739938 10.1021/jm2005089 Unchecked 3
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX12 1
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