Compound Detail

CHEMBL516246

Enter ChEMBL ID:

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

COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(N(C)C)ccc4[nH]3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516246
Phase	Preclinical
Structure Type	MOL
InChI Key	UBHJFPVTEATUFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.9

MW (Da)

5.22

ALogP

HBA

HBD

79.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.52

EC50 1 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein smoothened CHEMBL6080	IC50	8.52	8.52	3.0	1
Sonic hedgehog protein CHEMBL5387	EC50	7.4	7.4	40.0	1
C3H 10T1/2 CHEMBL614531	IC50	7.0	7.0	100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein smoothened	IC50	=	3.0	nM	8.52	Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi...	23036954
Sonic hedgehog protein	EC50	=	40.0	nM	7.4	Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase...	19309080
C3H 10T1/2	IC50	=	100.0	nM	7.0	Inhibition of Hh signal-induced alkaline phosphatase activity in mouse C3H10T1/2...	20605720
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	Antitumor activity against human medulloblastoma cells	19309080

PubMed	DOI	Target Context	# Activities
19309080	10.1021/jm801420y	Sonic hedgehog protein	1
19309080	10.1021/jm801420y	NON-PROTEIN TARGET	1
20605720	10.1016/j.bmc.2010.05.001	Zinc finger protein GLI1	1
20605720	10.1016/j.bmc.2010.05.001	C3H 10T1/2	1
23036954	10.1016/j.bmcl.2012.09.013	Protein smoothened	1

Data from ChEMBL 36 via Core Engine