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Compound Detail

CHEMBL5399180

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COc1ccc2c(-c3cc4c(c(OC)c3)C(=O)N(CC(F)(F)F)CC4)ncnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399180
Phase Preclinical
Structure Type MOL
InChI Key CIBJYKHBGCSBEX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.87
ALogP
5
HBA
0
HBD
64.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F3N3O3
MW 417.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK2 IC50 = 2500.0 nM 5.6 Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565

Literature References

PubMed DOI Target Context # Activities
37467565 10.1016/j.bmc.2023.117414 Serine/threonine-protein kinase SIK2 1

Data from ChEMBL 36 via Core Engine