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Compound Detail

CHEMBL443661

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CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443661
Phase Preclinical
Structure Type MOL
InChI Key UGXRNXXGEXPELZ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

679.9
MW (Da)
5.60
ALogP
10
HBA
1
HBD
106.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H45N11
MW 679.88
Aromatic Rings 6
Heavy Atoms 51
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 8.4 7.905 4.0 4
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.4 8.2 4.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-beta serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Inhibition of Akt2 18550373
RAC-alpha serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Inhibition of Akt1 18550373
RAC-alpha serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Inhibition of Akt1 phosphorylation by HTRF assay 18539456
RAC-beta serine/threonine-protein kinase IC50 = 4.0 nM 8.4 Inhibition of Akt2 phosphorylation by HTRF assay 18539456
RAC-alpha serine/threonine-protein kinase IC50 = 10.0 nM 8.0 Inhibition of Akt1 by cellular assay 18550373
RAC-alpha serine/threonine-protein kinase IC50 = 10.0 nM 8.0 Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay 18539456
RAC-beta serine/threonine-protein kinase IC50 = 39.0 nM 7.41 Inhibition of Akt2 by cellular assay 18550373
RAC-beta serine/threonine-protein kinase IC50 = 39.0 nM 7.41 Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay 18539456
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2100.0 nM 5.68 Inhibition of human ERG in embryonic kidney cells by radioligand-binding competi... 18550373

Literature References

PubMed DOI Target Context # Activities
18550373 10.1016/j.bmcl.2008.05.084 RAC-beta serine/threonine-protein kinase 2
18550373 10.1016/j.bmcl.2008.05.084 RAC-alpha serine/threonine-protein kinase 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
18550373 10.1016/j.bmcl.2008.05.084 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine