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Compound Detail

CHEMBL2325986

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CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325986
Phase Preclinical
Structure Type MOL
InChI Key YNLYLPHADLWJIV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.13
ALogP
5
HBA
3
HBD
99.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.88 6.88 132.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.83 6.8225 149.0 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 6.24 6.24 582.0 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 6.15 6.15 709.0 1
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 132.0 nM 6.88 Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... 23394218
RAC-alpha serine/threonine-protein kinase IC50 = 149.0 nM 6.83 Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-alpha serine/threonine-protein kinase IC50 = 150.0 nM 6.82 In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... -
RAC-alpha serine/threonine-protein kinase IC50 = 150.0 nM 6.82 In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... -
RAC-alpha serine/threonine-protein kinase IC50 = 150.0 nM 6.82 In Vitro AKT1 Kinase Assay: Following addition of compound or control to the ass... -
RAC-gamma serine/threonine-protein kinase IC50 = 582.0 nM 6.24 Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
RAC-beta serine/threonine-protein kinase IC50 = 709.0 nM 6.15 Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as s... 23394218
Unchecked IC50 = 6710.0 nM 5.17 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 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