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Compound Detail

CHEMBL562493

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Oc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562493
Phase Preclinical
Structure Type MOL
InChI Key DERMXGZWGLKTNH-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
4.26
ALogP
4
HBA
2
HBD
45.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2OS
MW 268.34
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.48

Activity Summary

IC50 8 meas. best 7.0
EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.0 6.76 100.0 2
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 430.0 3
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 EC50 6.28 6.28 520.0 1
Alpha-amylase 1A
CHEMBL2478
 IC50 2.9 2.9 1274000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 100.0 nM 7.0 Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) usi... 25036790
Transitional endoplasmic reticulum ATPase IC50 = 190.0 nM 6.72 Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucoki... 20137940
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate p... 25036790
Unchecked IC50 = 430.0 nM 6.37 Inhibition of chymotrypsin-like activity of 20S proteasome 20137940
Unchecked IC50 = 430.0 nM 6.37 Inhibition of trypsin-like activity of 20S proteasome 20137940
Unchecked IC50 = 430.0 nM 6.37 Inhibition of caspase-like activity of 20S proteasome 20137940
Transitional endoplasmic reticulum ATPase EC50 = 520.0 nM 6.28 Inhibition of VCP in human HeLa cells assessed as stabilization of ubiquitin-tag... 20137940
Alpha-amylase 1A IC50 = 1274000.0 nM 2.9 Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis... 26395057

Literature References

PubMed DOI Target Context # Activities
20137940 10.1016/j.bmcl.2010.01.058 Unchecked 3
20137940 10.1016/j.bmcl.2010.01.058 Transitional endoplasmic reticulum ATPase 2
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid 5-lipoxygenase 2
19419876 10.1016/j.bmc.2009.04.030 Fructose-1,6-bisphosphatase 1 1
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid lipoxygenase ALOX12 1
25036790 10.1016/j.ejmech.2014.07.025 Polyunsaturated fatty acid lipoxygenase ALOX15 1
25036790 10.1016/j.ejmech.2014.07.025 Prostaglandin G/H synthase 1 1
25036790 10.1016/j.ejmech.2014.07.025 Prostaglandin G/H synthase 2 1
25036790 10.1016/j.ejmech.2014.07.025 ADMET 1
26395057 10.1016/j.bmc.2015.09.007 Alpha-amylase 1A 1

Data from ChEMBL 36 via Core Engine