Compound Detail

CHEMBL3355509

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N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3355509
Phase	Preclinical
Structure Type	MOL
InChI Key	CJLCYOXEAFXEGB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.04

ALogP

HBA

HBD

90.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LIM domain kinase 2 CHEMBL5932	IC50	8.14	7.8233	7.2	3
LIM domain kinase 1 CHEMBL3836	IC50	6.84	6.645	144.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LIM domain kinase 2	IC50	=	7.244	nM	8.14	Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated...	36205722
LIM domain kinase 2	IC50	=	8.913	nM	8.05	Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue...	36205722
LIM domain kinase 2	IC50	=	52.0	nM	7.28	Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorpo...	25589930
LIM domain kinase 1	IC50	=	144.54	nM	6.84	Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue...	36205722
LIM domain kinase 1	IC50	=	354.81	nM	6.45	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