Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4127557

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Oc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127557
Phase Preclinical
Structure Type MOL
InChI Key UORCJWZSTRCAFR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
6.44
ALogP
3
HBA
2
HBD
81.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O2
MW 439.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 1584.89 nM 5.8 Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... 29653895

Literature References

PubMed DOI Target Context # Activities
29653895 10.1016/j.bmcl.2018.03.034 Calcium/calmodulin-dependent protein kinase kinase 2 2

Data from ChEMBL 36 via Core Engine