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Compound Detail

CHEMBL2325995

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NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325995
Phase Preclinical
Structure Type MOL
InChI Key BAVQTLJQZAGNJY-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

512.1
MW (Da)
2.88
ALogP
7
HBA
3
HBD
112.4
PSA (Ų)
0.43
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 C26H34ClN7O2
MW 512.06
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.3 8.2625 5.0 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.82 7.82 15.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.38 7.38 42.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.87 6.87 134.0 1
Unchecked
CHEMBL612545
 IC50 6.81 6.81 156.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.13 4.13 74807.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 5.0 nM 8.3 Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-alpha serine/threonine-protein kinase IC50 = 5.6 nM 8.25 In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... -
RAC-alpha serine/threonine-protein kinase IC50 = 5.6 nM 8.25 In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... -
RAC-alpha serine/threonine-protein kinase IC50 = 5.6 nM 8.25 In Vitro AKT1 Kinase Assay: Following addition of compound or control to the ass... -
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 = 42.0 nM 7.38 Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
Rho-associated protein kinase 2 IC50 = 134.0 nM 6.87 Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... 23394218
Unchecked IC50 = 156.0 nM 6.81 Inhibition of Akt in human MDA-MB-468 cells assessed as inhibition of GSK3beta p... 23394218
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 74807.0 nM 4.13 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