Compound Detail

CHEMBL3355491

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Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3355491
Phase	Preclinical
Structure Type	MOL
InChI Key	FYTAJCOXVSKAQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.5

MW (Da)

4.07

ALogP

HBA

HBD

66.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LIM domain kinase 2 CHEMBL5932	IC50	7.66	6.9767	22.0	3
LIM domain kinase 1 CHEMBL3836	IC50	5.96	5.855	1096.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LIM domain kinase 2	IC50	=	22.0	nM	7.66	Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorpo...	25589930
LIM domain kinase 2	IC50	=	199.53	nM	6.7	Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue...	36205722
LIM domain kinase 2	IC50	=	269.15	nM	6.57	Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated...	36205722
LIM domain kinase 1	IC50	=	1096.48	nM	5.96	Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue...	36205722
LIM domain kinase 1	IC50	=	1778.28	nM	5.75	Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated...	36205722

PubMed	DOI	Target Context	# Activities
36205722	10.1021/acs.jmedchem.2c00751	LIM domain kinase 1	2
36205722	10.1021/acs.jmedchem.2c00751	LIM domain kinase 2	2
25589930	10.1021/ml500242y	LIM domain kinase 2	1

Data from ChEMBL 36 via Core Engine