Compound Detail

CHEMBL3754094

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CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3754094
Phase	Preclinical
Structure Type	MOL
InChI Key	WROMENMJKIPTLM-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.53

ALogP

HBA

HBD

86.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	8.52	8.52	3.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.28	8.28	5.3	1
Elastase CHEMBL1075146	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	3.0	nM	8.52	Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluo...	26638045
Matrix metalloproteinase-9	IC50	=	5.3	nM	8.28	Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluo...	26638045
Elastase	IC50	=	29000.0	nM	4.54	Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound ...	26638045

PubMed	DOI	Target Context	# Activities
26638045	10.1016/j.ejmech.2015.11.019	Elastase	2
26638045	10.1016/j.ejmech.2015.11.019	Thermolysin	2
26638045	10.1016/j.ejmech.2015.11.019	Matrix metalloproteinase-9	1
26638045	10.1016/j.ejmech.2015.11.019	72 kDa type IV collagenase	1
26638045	10.1016/j.ejmech.2015.11.019	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine