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Compound Detail

CHEMBL2325992

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

Basic Information

ChEMBL ID CHEMBL2325992
Phase Preclinical
Structure Type MOL
InChI Key VZOXJFOAJQVTTK-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.0
MW (Da)
2.72
ALogP
6
HBA
3
HBD
103.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClN7O
MW 455.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.7 8.7 2.0 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 8.15 8.15 7.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.85 7.85 14.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.51 7.51 31.0 1
Unchecked
CHEMBL612545
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 2.0 nM 8.7 Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-alpha serine/threonine-protein kinase IC50 = 2.0 nM 8.7 In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... -
RAC-alpha serine/threonine-protein kinase IC50 = 2.0 nM 8.7 In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... -
RAC-alpha serine/threonine-protein kinase IC50 = 2.0 nM 8.7 In Vitro AKT1 Kinase Assay: Following addition of compound or control to the ass... -
RAC-gamma serine/threonine-protein kinase IC50 = 7.0 nM 8.15 Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-beta serine/threonine-protein kinase IC50 = 14.0 nM 7.85 Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
Rho-associated protein kinase 2 IC50 = 31.0 nM 7.51 Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... 23394218
Unchecked IC50 = 96.0 nM 7.02 Inhibition of Akt in human MDA-MB-468 cells assessed as inhibition of GSK3beta p... 23394218

Literature References

PubMed DOI Target Context # Activities
23394218 10.1021/jm301762v Unchecked 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