Compound Detail

CHEMBL186663

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Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL186663
Phase	Preclinical
Structure Type	MOL
InChI Key	FYNYGUYHKZWCAU-PZJWPPBQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

1.98

ALogP

HBA

HBD

116.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.19	8.675	0.7	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	8.66	8.66	2.2	1
Interstitial collagenase CHEMBL332	IC50	6.7	6.605	200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.65	nM	9.19	Inhibitory concentration against MMP-13	15953722
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	2.2	nM	8.66	Inhibitory concentration against TNF-alpha release in LPS treated whole blood	15953722
Unchecked	IC50	=	6.9	nM	8.16	Inhibitory concentration against aggrecanase from porcine chondrocytes using [35...	15953722
Interstitial collagenase	IC50	=	200.0	nM	6.7	Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit...	-
Interstitial collagenase	IC50	=	310.0	nM	6.51	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