Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL180917

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180917
Phase Preclinical
Structure Type MOL
InChI Key ZGOOPZVQMLHPFM-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
4.44
ALogP
1
HBA
1
HBD
15.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NS
MW 237.33
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.17

Activity Summary

IC50 4 meas. best 6.09
Ki 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 6.09 6.09 810.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL4358
 IC50 5.95 5.5967 1120.0 3
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 Ki 5.42 5.42 3810.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 810.0 nM 6.09 Inhibition of human 12/15-LOX expressed in HEK293 cells after 30 mins by micropl... 26899595
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 1120.0 nM 5.95 Inhibition of 15LOX in rabbit reticulocytes by EIA assay 17378609
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 3810.0 nM 5.42 Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase me... 15713402
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 3810.0 nM 5.42 Inhibition of rabbit reticulocyte 15-LOX using [14C]-linoleic acid as substrate ... 30964295
Polyunsaturated fatty acid lipoxygenase ALOX15 Ki = 3810.0 nM 5.42 Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 1... 26331552
Polyunsaturated fatty acid lipoxygenase ALOX15 Ki = 3810.0 nM 5.42 Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of ... 27477687

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 16
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
27477687 10.1016/j.ejmech.2016.07.010 Polyunsaturated fatty acid lipoxygenase ALOX15 4
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5308504 Peregrin 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
15713402 10.1016/j.bmcl.2004.12.081 Polyunsaturated fatty acid lipoxygenase ALOX15 1
30964295 10.1021/acs.jmedchem.9b00212 Polyunsaturated fatty acid lipoxygenase ALOX15 1
30964295 10.1021/acs.jmedchem.9b00212 RAW264.7 1
26899595 10.1016/j.bmc.2016.01.042 Polyunsaturated fatty acid lipoxygenase ALOX15 1
26331552 10.1021/acs.jmedchem.5b01121 Polyunsaturated fatty acid lipoxygenase ALOX15 1
17378609 10.1021/np0605539 Polyunsaturated fatty acid lipoxygenase ALOX15 1

Data from ChEMBL 36 via Core Engine