Compound Detail

CHEMBL2059870

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Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2059870
Phase	Preclinical
Structure Type	MOL
InChI Key	SBHODUNGGJKTHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

5.24

ALogP

HBA

HBD

69.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.92

EC50 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein smoothened CHEMBL5971	EC50	8.1	8.1	8.0	1
Protein smoothened CHEMBL5971	IC50	7.92	7.92	12.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	4.0	4.0	100000.0	1

Parameter	Value	Units	Species
Fu	0.018	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein smoothened	EC50	=	8.0	nM	8.1	Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in al...	22704236
Protein smoothened	IC50	=	12.0	nM	7.92	Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter ...	22704236
Mitogen-activated protein kinase 14	IC50	=	100000.0	nM	4.0	Inhibition of p38alpha	22704236

PubMed	DOI	Target Context	# Activities
22704236	10.1016/j.bmcl.2012.04.104	Protein smoothened	2
22704236	10.1016/j.bmcl.2012.04.104	Mitogen-activated protein kinase 14	1
22704236	10.1016/j.bmcl.2012.04.104	No relevant target	1
22704236	10.1016/j.bmcl.2012.04.104	Plasma	1
-	10.6019/CHEMBL3301361	ADMET	1

Data from ChEMBL 36 via Core Engine