Compound Detail

CHEMBL2203553

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COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203553
Phase	Preclinical
Structure Type	MOL
InChI Key	PVVJMBBQASQRAX-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.08

ALogP

HBA

HBD

79.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	IC50	7.82	7.82	15.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	7.48	7.48	33.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	IC50	7.3	7.3	50.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.91	5.91	1220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	IC50	=	15.0	nM	7.82	Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in...	24900428
Casein kinase I isoform alpha	IC50	=	33.0	nM	7.48	Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in...	24900428
Casein kinase I isoform gamma-2	IC50	=	50.0	nM	7.3	Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate ...	24900428
Glycogen synthase kinase-3 beta	IC50	=	1220.0	nM	5.91	Inhibition of GSK3beta	24900428

PubMed	DOI	Target Context	# Activities
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
24900428	10.1021/ml300278f	Casein kinase I isoform gamma-2	1

Data from ChEMBL 36 via Core Engine