Compound Detail

CHEMBL2031273

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2031273
Phase	Preclinical
Structure Type	MOL
InChI Key	QYEHHIQOIAJQAY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

3.93

ALogP

HBA

HBD

115.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.97	6.97	106.0	1
Protein smoothened CHEMBL5971	IC50	6.97	6.8425	107.0	4
C3H 10T1/2 CHEMBL614531	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	106.0	nM	6.97	Antiproliferative activity against SAG-induced rat cerebellar granule cell precu...	22268551
Protein smoothened	IC50	=	107.0	nM	6.97	Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in...	22268551
C3H 10T1/2	IC50	=	130.0	nM	6.89	Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10...	22268551
Protein smoothened	IC50	=	160.0	nM	6.8	Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ...	22268551
Protein smoothened	IC50	=	160.0	nM	6.8	Antagonist activity at Smo receptor	22268551
Protein smoothened	IC50	=	160.0	nM	6.8	Antagonist activity at Smo receptor (unknown origin)	29857275

PubMed	DOI	Target Context	# Activities
22268551	10.1021/jm2013369	Protein smoothened	5
22268551	10.1021/jm2013369	C3H 10T1/2	2
22268551	10.1021/jm2013369	NON-PROTEIN TARGET	2
22268551	10.1021/jm2013369	Unchecked	2
29857275	10.1016/j.ejmech.2018.05.035	Protein smoothened	1

Data from ChEMBL 36 via Core Engine