Compound Detail

CHEMBL187245

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C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@H]1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187245
Phase	Preclinical
Structure Type	MOL
InChI Key	LOQCMKWGWBMVPA-AZUAARDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.9

MW (Da)

2.33

ALogP

HBA

HBD

116.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.6	7.855	2.5	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.77	7.77	17.0	1
Interstitial collagenase CHEMBL332	IC50	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.5	nM	8.6	Inhibitory concentration against MMP-13	15953722
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	17.0	nM	7.77	Inhibitory concentration against TNF-alpha release in LPS treated whole blood	15953722
Unchecked	IC50	=	78.0	nM	7.11	Inhibitory concentration against aggrecanase from porcine chondrocytes using [35...	15953722
Interstitial collagenase	IC50	=	860.0	nM	6.07	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	Disintegrin and metalloproteinase domain-containing protein 17	1
15953722	10.1016/j.bmcl.2005.05.037	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine