Compound Detail

CHEMBL570126

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Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)[C@@H](C)C3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL570126
Phase	Preclinical
Structure Type	MOL
InChI Key	KSECQYDNQYAZMQ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.4

MW (Da)

3.49

ALogP

HBA

HBD

96.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LIM domain kinase 1 CHEMBL3836	IC50	9.3	9.3	0.5	1
LIM domain kinase 2 CHEMBL5932	IC50	9.05	9.05	0.9	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.58	6.58	260.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LIM domain kinase 1	IC50	=	0.5	nM	9.3	Inhibition of LIMK1	19831390
LIM domain kinase 2	IC50	=	0.9	nM	9.05	Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by sci...	19831390
Rho-associated protein kinase 1	IC50	=	260.0	nM	6.58	Inhibition of human ROCK1 expressed in baculovirus system	19831390
Rho-associated protein kinase 2	IC50	=	2700.0	nM	5.57	Inhibition of human ROCK2	19831390

PubMed	DOI	Target Context	# Activities
19831390	10.1021/jm901226j	Unchecked	4
19831390	10.1021/jm901226j	LIM domain kinase 2	1
19831390	10.1021/jm901226j	LIM domain kinase 1	1
19831390	10.1021/jm901226j	Rho-associated protein kinase 1	1
19831390	10.1021/jm901226j	Rho-associated protein kinase 2	1
19831390	10.1021/jm901226j	Mus musculus	1

Data from ChEMBL 36 via Core Engine