Compound Detail

CHEMBL584147

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COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584147
Phase	Preclinical
Structure Type	MOL
InChI Key	XORCBTCEBZUVES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

4.38

ALogP

HBA

HBD

80.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	6.72	6.72	190.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.72	6.72	190.0	1
Neutrophil collagenase CHEMBL4588	IC50	6.54	6.54	290.0	1
Macrophage metalloelastase CHEMBL4393	IC50	6.51	6.51	310.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	5.96	5.96	1100.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.68	5.68	2100.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.52	5.52	3000.0	1
Stromelysin-1 CHEMBL283	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	190.0	nM	6.72	Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M...	19775099
Collagenase 3	IC50	=	190.0	nM	6.72	Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4...	19775099
Neutrophil collagenase	IC50	=	290.0	nM	6.54	Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ...	19775099
Macrophage metalloelastase	IC50	=	310.0	nM	6.51	Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry	19775099
Matrix metalloproteinase-16	IC50	=	1100.0	nM	5.96	Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori...	19775099
Matrix metalloproteinase-14	IC50	=	2100.0	nM	5.68	Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori...	19775099
Matrix metalloproteinase-9	IC50	=	3000.0	nM	5.52	Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M...	19775099
Stromelysin-1	IC50	=	8000.0	nM	5.1	Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry	19775099

PubMed	DOI	Target Context	# Activities
19775099	10.1021/jm900335a	72 kDa type IV collagenase	1
19775099	10.1021/jm900335a	Collagenase 3	1
19775099	10.1021/jm900335a	Neutrophil collagenase	1
19775099	10.1021/jm900335a	Macrophage metalloelastase	1
19775099	10.1021/jm900335a	Matrix metalloproteinase-16	1
19775099	10.1021/jm900335a	Matrix metalloproteinase-14	1
19775099	10.1021/jm900335a	Matrix metalloproteinase-9	1
19775099	10.1021/jm900335a	Stromelysin-1	1
19775099	10.1021/jm900335a	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine