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Compound Detail

CHEMBL203434

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N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1

Basic Information

ChEMBL ID CHEMBL203434
Phase Preclinical
Structure Type MOL
InChI Key ATMJJEZNNJSDSO-TYBKAHOSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.19
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.44
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 C27H25N3O
MW 407.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 6.56 5.865 273.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 273.0 nM 6.56 Inhibition of Akt 19497644
RAC-alpha serine/threonine-protein kinase IC50 = 6760.0 nM 5.17 Inhibition of Akt1 using 10 uM ATP 16403626

Literature References

PubMed DOI Target Context # Activities
16403626 10.1016/j.bmcl.2005.12.017 RAC-alpha serine/threonine-protein kinase 1
19497644 10.1016/j.ejmech.2009.04.050 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine