Compound Detail

CHEMBL3218297

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CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3218297
Phase	Preclinical
Structure Type	MOL
InChI Key	UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Parent Compound	CHEMBL3218011
Active Moiety	CHEMBL3218011

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.23

ALogP

HBA

HBD

87.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	9.35	9.35	0.5	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	9.28	9.28	0.5	1
LIM domain kinase 1 CHEMBL3836	IC50	8.76	8.76	1.7	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.67	8.67	2.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	IC50	8.54	8.54	2.9	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	IC50	8.3	8.3	5.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	8.11	8.11	7.8	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	7.85	7.85	14.3	1
Myosin light chain kinase, smooth muscle CHEMBL2428	IC50	7.81	7.81	15.6	1
Myotonin-protein kinase CHEMBL5320	IC50	7.47	7.47	34.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	0.45	nM	9.35	Inhibition of ROCK2 (unknown origin)	23275831
Rho-associated protein kinase 1	IC50	=	0.53	nM	9.28	Inhibition of ROCK1 (unknown origin)	23275831
LIM domain kinase 1	IC50	=	1.74	nM	8.76	Inhibition of LIMK1 (unknown origin)	23275831
RAC-alpha serine/threonine-protein kinase	IC50	=	2.16	nM	8.67	Inhibition of AKT1 (unknown origin)	23275831
Serine/threonine-protein kinase MRCK alpha	IC50	=	2.87	nM	8.54	Inhibition of MRCKalpha (unknown origin)	23275831
Serine/threonine-protein kinase Sgk1	IC50	=	5.0	nM	8.3	Inhibition of SGK1 (unknown origin)	23275831
Glycogen synthase kinase-3 beta	IC50	=	7.77	nM	8.11	Inhibition of GSK3beta (unknown origin)	23275831
Activated CDC42 kinase 1	IC50	=	14.27	nM	7.85	Inhibition of ACK1 (unknown origin)	23275831
Myosin light chain kinase, smooth muscle	IC50	=	15.63	nM	7.81	Inhibition of MLCK1 (unknown origin)	23275831
Myotonin-protein kinase	IC50	=	34.06	nM	7.47	Inhibition of DMPK (unknown origin)	23275831

PubMed	DOI	Target Context	# Activities
23275831	10.1039/c2md00320a	LIM domain kinase 1	2
23275831	10.1039/c2md00320a	Unchecked	2
23275831	10.1039/c2md00320a	Serine/threonine-protein kinase TBK1	2
23275831	10.1039/c2md00320a	Serine/threonine-protein kinase Sgk1	2
23275831	10.1039/c2md00320a	Ribosomal protein S6 kinase alpha-1	2
23275831	10.1039/c2md00320a	Serine/threonine-protein kinase N1	2
23275831	10.1039/c2md00320a	Serine/threonine-protein kinase PAK 1	2
23275831	10.1039/c2md00320a	Ribosomal protein S6 kinase beta-1	2
23275831	10.1039/c2md00320a	Serine/threonine-protein kinase MRCK alpha	2
23275831	10.1039/c2md00320a	Myosin light chain kinase, smooth muscle	2
23275831	10.1039/c2md00320a	Rho-associated protein kinase 1	2
23275831	10.1039/c2md00320a	Tyrosine-protein kinase JAK2	2
23275831	10.1039/c2md00320a	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	2
23275831	10.1039/c2md00320a	Glycogen synthase kinase-3 beta	2
23275831	10.1039/c2md00320a	Myotonin-protein kinase	2
23275831	10.1039/c2md00320a	Casein kinase I isoform alpha	2
23275831	10.1039/c2md00320a	Aurora kinase A	2
23275831	10.1039/c2md00320a	RAC-alpha serine/threonine-protein kinase	2
23275831	10.1039/c2md00320a	Activated CDC42 kinase 1	2
23275831	10.1039/c2md00320a	Rho-associated protein kinase 2	2

Data from ChEMBL 36 via Core Engine