Compound Detail

CHEMBL2203561

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COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203561
Phase	Preclinical
Structure Type	MOL
InChI Key	KPGMXAQTPURKMK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.09

ALogP

HBA

HBD

76.2

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform gamma-2 CHEMBL2543	IC50	8.3	7.265	5.0	2
Casein kinase I isoform delta CHEMBL2828	IC50	7.68	7.68	21.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	6.76	6.76	174.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.11	5.11	7830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform gamma-2	IC50	=	5.0	nM	8.3	Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate ...	24900428
Casein kinase I isoform delta	IC50	=	21.0	nM	7.68	Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in...	24900428
Casein kinase I isoform alpha	IC50	=	174.0	nM	6.76	Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in...	24900428
Casein kinase I isoform gamma-2	IC50	=	584.0	nM	6.23	Inhibition of CK1-gamma2 in human RKO cell assessed as inhibition of Wnt3a-induc...	24900428
Glycogen synthase kinase-3 beta	IC50	=	7830.0	nM	5.11	Inhibition of GSK3beta	24900428

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