Compound Detail

CHEMBL1823861

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Cn1c(-c2noc(C3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1823861
Phase	Preclinical
Structure Type	MOL
InChI Key	PITXZQYNTGERNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

3.85

ALogP

HBA

HBD

89.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Shh Light II CHEMBL3430862	IC50	7.05	7.05	89.0	1
Protein smoothened CHEMBL5971	IC50	6.46	6.21	350.0	2

Parameter	Value	Units	Species
CL	192.0	mL.min-1.g-1	Rattus norvegicus
CL	26.0	mL.min-1.kg-1	Rattus norvegicus
F	59.0	%	Rattus norvegicus
Fu	0.02	-	Rattus norvegicus
T1/2	1.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Shh Light II	IC50	=	89.0	nM	7.05	Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l...	21803580
Protein smoothened	IC50	=	350.0	nM	6.46	Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in...	21803580
Protein smoothened	IC50	=	1100.0	nM	5.96	Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c...	21803580

PubMed	DOI	Target Context	# Activities
21803580	10.1016/j.bmcl.2011.07.031	Rattus norvegicus	3
21803580	10.1016/j.bmcl.2011.07.031	Protein smoothened	2
21803580	10.1016/j.bmcl.2011.07.031	Shh Light II	1
21803580	10.1016/j.bmcl.2011.07.031	Liver microsomes	1
21803580	10.1016/j.bmcl.2011.07.031	Plasma	1

Data from ChEMBL 36 via Core Engine