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Compound Detail

CHEMBL2325982

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

Basic Information

ChEMBL ID CHEMBL2325982
Phase Preclinical
Structure Type MOL
InChI Key ZFMRDRXPXZUHDB-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
3.18
ALogP
5
HBA
3
HBD
99.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClN6O
MW 412.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

IC50 9 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.17 8.165 6.7 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.82 7.82 15.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.64 7.64 23.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.9 6.9 126.0 1
Unchecked
CHEMBL612545
 IC50 6.84 6.84 144.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.19 5.19 6495.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 6.7 nM 8.17 In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... -
RAC-alpha serine/threonine-protein kinase IC50 = 6.7 nM 8.17 In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... -
RAC-alpha serine/threonine-protein kinase IC50 = 6.7 nM 8.17 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 = 15.0 nM 7.82 Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-beta serine/threonine-protein kinase IC50 = 23.0 nM 7.64 Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
Rho-associated protein kinase 2 IC50 = 126.0 nM 6.9 Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... 23394218
Unchecked IC50 = 144.0 nM 6.84 Inhibition of Akt in human MDA-MB-468 cells assessed as inhibition of GSK3beta p... 23394218
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6495.0 nM 5.19 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
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