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

CHEMBL2325736

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
CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325736
Phase Preclinical
Structure Type MOL
InChI Key GHETXRUUPUTFCN-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

506.0
MW (Da)
1.71
ALogP
7
HBA
4
HBD
146.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28ClN7O3S
MW 506.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.16 8.1575 6.9 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.52 7.52 30.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.44 7.44 36.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.82 6.82 153.0 1
Unchecked
CHEMBL612545
 IC50 6.38 6.38 414.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.1 4.1 80124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 6.9 nM 8.16 In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... -
RAC-alpha serine/threonine-protein kinase IC50 = 6.9 nM 8.16 In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... -
RAC-alpha serine/threonine-protein kinase IC50 = 6.9 nM 8.16 In Vitro AKT1 Kinase Assay: Following addition of compound or control to the ass... -
RAC-alpha serine/threonine-protein kinase IC50 = 7.0 nM 8.15 Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-gamma serine/threonine-protein kinase IC50 = 30.0 nM 7.52 Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-beta serine/threonine-protein kinase IC50 = 36.0 nM 7.44 Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
Rho-associated protein kinase 2 IC50 = 153.0 nM 6.82 Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... 23394218
Unchecked IC50 = 414.0 nM 6.38 Inhibition of Akt in human MDA-MB-468 cells assessed as inhibition of GSK3beta p... 23394218
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 80124.0 nM 4.1 Inhibition of human ERG expressed in CHO cells by ionworks assay 23394218

Literature References

PubMed DOI Target Context # Activities
23394218 10.1021/jm301762v No relevant target 2
23394218 10.1021/jm301762v Unchecked 2
- 10.6019/CHEMBL3301361 No relevant target 2
23394218 10.1021/jm301762v Voltage-gated inwardly rectifying potassium channel KCNH2 1
23394218 10.1021/jm301762v Rho-associated protein kinase 2 1
23394218 10.1021/jm301762v RAC-gamma serine/threonine-protein kinase 1
23394218 10.1021/jm301762v RAC-beta serine/threonine-protein kinase 1
23394218 10.1021/jm301762v RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine