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Compound Detail

CHEMBL207215

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N[C@H](COc1cncc(-c2ccc3c(O)nccc3c2)c1)Cc1c[nH]c2ccccc12

Basic Information

ChEMBL ID CHEMBL207215
Phase Preclinical
Structure Type MOL
InChI Key LNNKVVBFVNQCFM-FQEVSTJZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.43
ALogP
5
HBA
3
HBD
97.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O2
MW 410.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.38

Activity Summary

IC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
IC50 5.99 5.95 1022.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 1022.0 nM 5.99 Inhibition of Akt 19497644
RAC-alpha serine/threonine-protein kinase IC50 = 1240.0 nM 5.91 Inhibition of Akt1 at 5 uM ATP 16603355

Literature References

PubMed DOI Target Context # Activities
16603355 10.1016/j.bmcl.2006.03.041 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