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Compound Detail

CHEMBL2203560

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COc1cnc(CCc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203560
Phase Preclinical
Structure Type MOL
InChI Key KNGBZHZRBXFQLV-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.30
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN3O2
MW 365.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.38

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform gamma-2
CHEMBL2543
 IC50 7.58 6.5167 26.0 3
Casein kinase I isoform delta
CHEMBL2828
 IC50 6.7 6.7 202.0 1
Casein kinase I isoform alpha
CHEMBL2793
 IC50 6.13 6.13 736.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform gamma-2 IC50 = 26.0 nM 7.58 Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate ... 24900428
Casein kinase I isoform delta IC50 = 202.0 nM 6.7 Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in... 24900428
Casein kinase I isoform alpha IC50 = 736.0 nM 6.13 Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in... 24900428
Casein kinase I isoform gamma-2 IC50 = 840.0 nM 6.08 Inhibition of human CK1-gamma2 in HEK293 cells assessed as inhibition of doxcycl... 24900428
Casein kinase I isoform gamma-2 IC50 = 1300.0 nM 5.89 Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induc... 24900428

Literature References

PubMed DOI Target Context # Activities
24900428 10.1021/ml300278f Casein kinase I isoform gamma-2 3
24900428 10.1021/ml300278f Unchecked 2
24900428 10.1021/ml300278f Glycogen synthase kinase-3 beta 1
24900428 10.1021/ml300278f Casein kinase I isoform delta 1
24900428 10.1021/ml300278f Casein kinase I isoform alpha 1

Data from ChEMBL 36 via Core Engine