Compound Detail

CHEMBL3752513

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COc1ccc(S(=O)(=O)N(CC(=O)NO)OC23CC4CC(CC(C4)C2)C3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3752513
Phase	Preclinical
Structure Type	MOL
InChI Key	JEFYLCAEXSESND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

2.09

ALogP

HBA

HBD

105.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	5.7	5.7	2000.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.7	5.7	2000.0	1
Elastase CHEMBL1075146	IC50	4.29	4.29	51000.0	1
Thermolysin CHEMBL3392	IC50	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluo...	26638045
Matrix metalloproteinase-9	IC50	=	2000.0	nM	5.7	Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluo...	26638045
Elastase	IC50	=	51000.0	nM	4.29	Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound ...	26638045
Thermolysin	IC50	=	90000.0	nM	4.05	Inhibition of Bacillus thermoproteolyticus thermolysin 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	72 kDa type IV collagenase	1
26638045	10.1016/j.ejmech.2015.11.019	Matrix metalloproteinase-9	1
26638045	10.1016/j.ejmech.2015.11.019	Disintegrin and metalloproteinase domain-containing protein 17	1

Data from ChEMBL 36 via Core Engine