Compound Detail

CHEMBL187141

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C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187141
Phase	Preclinical
Structure Type	MOL
InChI Key	GVLVYQFIEXXQOS-FUHWJXTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

0.47

ALogP

HBA

HBD

141.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.13	8.13	7.4	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.22	7.22	60.0	1
Interstitial collagenase CHEMBL332	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.4	nM	8.13	Inhibitory concentration against MMP-13	15953722
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	60.0	nM	7.22	Inhibitory concentration against TNF-alpha release in LPS treated whole blood	15953722
Interstitial collagenase	IC50	=	1600.0	nM	5.8	Inhibitory concentration against MMP-1	15953722

PubMed	DOI	Target Context	# Activities
15953722	10.1016/j.bmcl.2005.05.037	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
15953722	10.1016/j.bmcl.2005.05.037	Unchecked	1
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