Compound Detail

CHEMBL253088

Enter ChEMBL ID:

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

Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253088
Phase	Preclinical
Structure Type	MOL
InChI Key	JGFDLAQFMZZGPG-RBBKRZOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

2.76

ALogP

HBA

HBD

109.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
Blood CHEMBL613416	IC50	6.54	6.54	290.0	1

Parameter	Value	Units	Species
F	58.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of TNFalpha production in whole blood	19095454
Blood	IC50	=	290.0	nM	6.54	Inhibition of LPS-stimulated TNFalpha release in human whole blood	18032037

PubMed	DOI	Target Context	# Activities
19095454	10.1016/j.bmc.2008.11.067	Unchecked	7
18032037	10.1016/j.bmcl.2007.10.093	Disintegrin and metalloproteinase domain-containing protein 17	1
18032037	10.1016/j.bmcl.2007.10.093	Blood	1
18032037	10.1016/j.bmcl.2007.10.093	Caco-2	1
19095454	10.1016/j.bmc.2008.11.067	Disintegrin and metalloproteinase domain-containing protein 17	1
19095454	10.1016/j.bmc.2008.11.067	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine