Compound Detail

CHEMBL5186508

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CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186508
Phase	Preclinical
Structure Type	MOL
InChI Key	VMGWOAVOASXXIH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.0

MW (Da)

5.19

ALogP

HBA

HBD

66.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.4

Kd 1 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LIM domain kinase 2 CHEMBL5932	IC50	7.4	7.35	39.8	2
LIM domain kinase 1 CHEMBL3836	Kd	6.41	6.41	386.0	1
LIM domain kinase 1 CHEMBL3836	IC50	6.24	6.22	575.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LIM domain kinase 2	IC50	=	39.81	nM	7.4	Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated...	36205722
LIM domain kinase 2	IC50	=	50.12	nM	7.3	Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue...	36205722
LIM domain kinase 1	Kd	=	386.0	nM	6.41	Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) exp...	36136092
LIM domain kinase 1	IC50	=	575.44	nM	6.24	Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated...	36205722
LIM domain kinase 1	IC50	=	630.96	nM	6.2	Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue...	36205722

PubMed	DOI	Target Context	# Activities
36136092	10.1021/acs.jmedchem.2c01106	LIM domain kinase 1	2
36205722	10.1021/acs.jmedchem.2c00751	LIM domain kinase 1	2
36205722	10.1021/acs.jmedchem.2c00751	LIM domain kinase 2	2
36136092	10.1021/acs.jmedchem.2c01106	LIM domain kinase 2	1

Data from ChEMBL 36 via Core Engine