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Compound Detail

CHEMBL4126756

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CN(C)c1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126756
Phase Preclinical
Structure Type MOL
InChI Key QBDIPIAOCRWZRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
5.72
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O
MW 424.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 5.4 5.4 3981.1 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 = 3981.07 nM 5.4 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
29653895 10.1016/j.bmcl.2018.03.034 No relevant target 1

Data from ChEMBL 36 via Core Engine