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Compound Detail

CHEMBL595582

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

Basic Information

ChEMBL ID CHEMBL595582
Phase Preclinical
Structure Type MOL
InChI Key YWVBYQMBZAUQKJ-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
4.42
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O3S2
MW 410.57
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 5.0
Kd 3 meas. best 4.99
Ki 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 5.0 4.94 10000.0 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 4.99 4.8033 10230.0 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 4.66 4.66 21800.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL5859
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 10000.0 nM 5.0 Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting 19734051
RAC-alpha serine/threonine-protein kinase IC50 = 10000.0 nM 5.0 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
RAC-alpha serine/threonine-protein kinase Kd = 10230.0 nM 4.99 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase IC50 = 15000.0 nM 4.82 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
RAC-alpha serine/threonine-protein kinase Kd = 19600.0 nM 4.71 Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spe... 19734051
RAC-alpha serine/threonine-protein kinase Kd = 19600.0 nM 4.71 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase Ki = 22000.0 nM 4.66 Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... 21353784
RAC-alpha serine/threonine-protein kinase Ki = 21800.0 nM 4.66 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -

Literature References

PubMed DOI Target Context # Activities
19734051 10.1016/j.bmc.2009.08.022 RAC-alpha serine/threonine-protein kinase 2
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