Compound Detail

CHEMBL364643

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CCCC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364643
Phase	Preclinical
Structure Type	MOL
InChI Key	DUGBETFCCFJFOR-GMAHTHKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

2.98

ALogP

HBA

HBD

116.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.31	7.005	4.9	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL2523	IC50	7.64	7.64	23.0	1
Interstitial collagenase CHEMBL332	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.9	nM	8.31	Inhibitory concentration against MMP-13	15953722
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	23.0	nM	7.64	Inhibitory concentration against rat TACE	15953722
Unchecked	IC50	=	2000.0	nM	5.7	Inhibitory concentration against aggrecanase from porcine chondrocytes using [35...	15953722
Interstitial collagenase	IC50	=	2900.0	nM	5.54	Inhibitory concentration against MMP-1	15953722

PubMed	DOI	Target Context	# Activities
15953722	10.1016/j.bmcl.2005.05.037	Unchecked	2
15953722	10.1016/j.bmcl.2005.05.037	Interstitial collagenase	1
15953722	10.1016/j.bmcl.2005.05.037	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine