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Compound Detail

CHEMBL286737

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Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286737
Phase Preclinical
Structure Type MOL
InChI Key ATEAASNFYTUARU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
0.92
ALogP
6
HBA
2
HBD
98.0
PSA (Ų)
0.80
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 C8H8N4O2S2
MW 256.31
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -2.33

Activity Summary

IC50 5 meas. best 4.7
Kd 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 6.35 5.84 450.0 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 4.7 4.675 20000.0 4
Endothelin-1 receptor
CHEMBL4566
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase Kd = 450.0 nM 6.35 Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spe... 19734051
RAC-alpha serine/threonine-protein kinase Kd = 450.0 nM 6.35 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase Kd = 15130.0 nM 4.82 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase IC50 = 20000.0 nM 4.7 Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting 19734051
RAC-alpha serine/threonine-protein kinase IC50 = 20000.0 nM 4.7 Cellular Assay: Inhibition of AKT was measured by Western blotting using specifi... -
RAC-alpha serine/threonine-protein kinase IC50 = 20000.0 nM 4.7 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
RAC-alpha serine/threonine-protein kinase IC50 = 25000.0 nM 4.6 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
Endothelin-1 receptor IC50 = 57000.0 nM 4.24 Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smo... 7731020

Literature References

PubMed DOI Target Context # Activities
19734051 10.1016/j.bmc.2009.08.022 RAC-alpha serine/threonine-protein kinase 2
7731020 10.1021/jm00008a013 Endothelin-1 receptor 1
21353784 10.1016/j.bmc.2011.01.049 RAC-alpha serine/threonine-protein kinase 1
21353784 10.1016/j.bmc.2011.01.049 BXPC-3 1

Data from ChEMBL 36 via Core Engine