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Compound Detail

CHEMBL5278787

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NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278787
Phase Preclinical
Structure Type MOL
InChI Key MLGGUGPIWDHBAI-LJQANCHMSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.18
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O
MW 317.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

IC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase 1
CHEMBL4273
 IC50 9.0 9.0 1.0 1
cGMP-dependent protein kinase 2
CHEMBL2896
 IC50 8.6 8.6 2.5 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 8.2 8.2 6.3 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 8.1 8.1 7.9 1
Protein kinase C delta type
CHEMBL2996
 IC50 7.8 7.8 15.8 1
Serine/threonine-protein kinase N2
CHEMBL3032
 IC50 7.3 7.3 50.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.2 7.2 63.1 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.1 7.1 79.4 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
 IC50 7.1 7.1 79.4 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase 1 IC50 = 1.0 nM 9.0 Inhibition of PRKG1 (unknown origin) 30108900
cGMP-dependent protein kinase 2 IC50 = 2.512 nM 8.6 Inhibition of PRKG2 (unknown origin) 30108900
Rho-associated protein kinase 1 IC50 = 6.31 nM 8.2 Inhibition of ROCK1 (unknown origin) 30108900
Ribosomal protein S6 kinase alpha-5 IC50 = 7.943 nM 8.1 Inhibition of RPS6KA5 (unknown origin) 30108900
Protein kinase C delta type IC50 = 15.85 nM 7.8 Inhibition of PRKCD (unknown origin) 30108900
Serine/threonine-protein kinase N2 IC50 = 50.12 nM 7.3 Inhibition of PKN2 (unknown origin) 30108900
Glycogen synthase kinase-3 beta IC50 = 63.1 nM 7.2 Inhibition of GSK3B (unknown origin) 30108900
Serine/threonine-protein kinase Nek4 IC50 = 80.0 nM 7.1 Inhibition of NEK4 (unknown origin) 30108900
Serine/threonine-protein kinase Nek4 IC50 = 79.43 nM 7.1 Inhibition of NEK4 (unknown origin) 30108900
RAC-alpha serine/threonine-protein kinase IC50 = 79.43 nM 7.1 Inhibition of AKT1 (unknown origin) 30108900
Dual specificity protein kinase CLK4 IC50 = 125.89 nM 6.9 Inhibition of CLK4 (unknown origin) 30108900

Literature References

PubMed DOI Target Context # Activities
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek4 2
30108900 10.1039/C7MD00510E cGMP-dependent protein kinase 1 1
30108900 10.1039/C7MD00510E cGMP-dependent protein kinase 2 1
30108900 10.1039/C7MD00510E Rho-associated protein kinase 1 1
30108900 10.1039/C7MD00510E Ribosomal protein S6 kinase alpha-5 1
30108900 10.1039/C7MD00510E Protein kinase C delta type 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase N2 1
30108900 10.1039/C7MD00510E Glycogen synthase kinase-3 beta 1
30108900 10.1039/C7MD00510E RAC-alpha serine/threonine-protein kinase 1
30108900 10.1039/C7MD00510E Dual specificity protein kinase CLK4 1

Data from ChEMBL 36 via Core Engine