Compound Detail

CHEMBL1823859

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O=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1823859
Phase	Preclinical
Structure Type	MOL
InChI Key	NMEMIWRPMNAKKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

2.75

ALogP

HBA

HBD

118.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Shh Light II CHEMBL3430862	IC50	6.44	6.44	360.0	1
Protein smoothened CHEMBL5971	IC50	6.07	5.935	860.0	2

Parameter	Value	Units	Species
CL	8.0	mL.min-1.g-1	Rattus norvegicus
CL	40.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Shh Light II	IC50	=	360.0	nM	6.44	Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l...	21803580
Protein smoothened	IC50	=	860.0	nM	6.07	Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in...	21803580
Protein smoothened	IC50	=	1600.0	nM	5.8	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	Protein smoothened	2
21803580	10.1016/j.bmcl.2011.07.031	Rattus norvegicus	2
21803580	10.1016/j.bmcl.2011.07.031	Shh Light II	1
21803580	10.1016/j.bmcl.2011.07.031	Liver microsomes	1

Data from ChEMBL 36 via Core Engine