Compound Detail

CHEMBL3347689

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NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3347689
Phase	Preclinical
Structure Type	MOL
InChI Key	IWAGHIAOERSNDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.4

MW (Da)

3.19

ALogP

HBA

HBD

94.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LIM domain kinase 1 CHEMBL3836	IC50	6.92	6.92	120.0	2
LIM domain kinase 2 CHEMBL5932	IC50	6.56	6.56	273.0	1

Parameter	Value	Units	Species
CL	5.0	mL.min-1.g-1	Homo sapiens
CL	26.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LIM domain kinase 1	IC50	=	120.0	nM	6.92	Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofil...	-
LIM domain kinase 1	IC50	=	120.0	nM	6.92	Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 p...	-
LIM domain kinase 2	IC50	=	273.0	nM	6.56	Inhibition of LIMK2 (unknown origin)	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C1MD00138H	LIM domain kinase 1	3
-	10.1039/C1MD00138H	No relevant target	3
-	10.1039/C1MD00138H	LIM domain kinase 2	1
-	10.1039/C1MD00138H	Molecular identity unknown	1
-	10.1039/C1MD00138H	Liver microsome	1
-	10.1039/C1MD00138H	Liver	1

Data from ChEMBL 36 via Core Engine