Compound Detail

CHEMBL435102

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CC[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	CHEMBL435102
Phase	Preclinical
Structure Type	MOL
InChI Key	CUXTVWWELMBPKU-FPOVZHCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.5

MW (Da)

2.20

ALogP

HBA

HBD

116.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL2523	IC50	8.77	8.77	1.7	1
Unchecked CHEMBL612545	IC50	8.44	7.375	3.6	2
Interstitial collagenase CHEMBL332	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1.7	nM	8.77	Inhibitory concentration against rat TACE	15953722
Unchecked	IC50	=	3.6	nM	8.44	Inhibitory concentration against MMP-13	15953722
Unchecked	IC50	=	490.0	nM	6.31	Inhibitory concentration against aggrecanase from porcine chondrocytes using [35...	15953722
Interstitial collagenase	IC50	=	1100.0	nM	5.96	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