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Compound Detail

CHEMBL252857

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CNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252857
Phase Preclinical
Structure Type MOL
InChI Key BGRGYPWSRFVWGD-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

553.7
MW (Da)
5.96
ALogP
8
HBA
2
HBD
108.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31N9
MW 553.67
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -1.03

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.22 7.9575 6.0 4
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.03 6.54 94.0 4
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 5.61 5.61 2474.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 6.0 nM 8.22 Inhibition of Akt1 18249537
RAC-alpha serine/threonine-protein kinase IC50 = 6.0 nM 8.22 Inhibition of Akt1 phosphorylation by HTRF assay 18539456
RAC-alpha serine/threonine-protein kinase IC50 = 20.0 nM 7.7 Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay 18539456
RAC-alpha serine/threonine-protein kinase IC50 = 20.3 nM 7.69 Inhibition of human Akt1 in human C33A cells by immunoprecipitation kinase assay 18249537
RAC-beta serine/threonine-protein kinase IC50 = 94.4 nM 7.03 Inhibition of Akt2 18249537
RAC-beta serine/threonine-protein kinase IC50 = 94.0 nM 7.03 Inhibition of Akt2 phosphorylation by HTRF assay 18539456
RAC-beta serine/threonine-protein kinase IC50 = 899.0 nM 6.05 Inhibition of Akt2 in human C33A cells by immunoprecipitation kinase assay 18249537
RAC-beta serine/threonine-protein kinase IC50 = 899.0 nM 6.05 Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay 18539456
RAC-gamma serine/threonine-protein kinase IC50 = 2474.0 nM 5.61 Inhibition of Akt3 18249537

Literature References

PubMed DOI Target Context # Activities
18249537 10.1016/j.bmcl.2008.01.054 RAC-alpha serine/threonine-protein kinase 2
18249537 10.1016/j.bmcl.2008.01.054 RAC-beta serine/threonine-protein kinase 2
18249537 10.1016/j.bmcl.2008.01.054 Unchecked 2
18539456 10.1016/j.bmcl.2008.05.085 RAC-alpha serine/threonine-protein kinase 2
18539456 10.1016/j.bmcl.2008.05.085 RAC-beta serine/threonine-protein kinase 2
18249537 10.1016/j.bmcl.2008.01.054 RAC-gamma serine/threonine-protein kinase 1
18249537 10.1016/j.bmcl.2008.01.054 Serine/threonine-protein kinase Sgk1 1

Data from ChEMBL 36 via Core Engine