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Compound Detail

CHEMBL205349

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N[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12

Basic Information

ChEMBL ID CHEMBL205349
Phase Preclinical
Structure Type MOL
InChI Key PKRAZUPHRJJDNX-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.31
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.53
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 C23H20N4O
MW 368.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 25200.0 nM 4.6 Inhibition of Akt1 at 10 uM ATP 16413780

Literature References

PubMed DOI Target Context # Activities
16413780 10.1016/j.bmcl.2005.12.065 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine