Compound Detail

CHEMBL572780

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COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL572780
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCRWOWSOWBMWGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

3.80

ALogP

HBA

HBD

92.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	8.57	8.57	2.7	1
72 kDa type IV collagenase CHEMBL333	IC50	8.15	8.15	7.0	1
Collagenase 3 CHEMBL280	IC50	7.92	7.92	12.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.27	7.27	54.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.16	7.16	69.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	6.82	6.82	150.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	6.44	6.44	360.0	1
Stromelysin-1 CHEMBL283	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	2.7	nM	8.57	Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry	19775099
72 kDa type IV collagenase	IC50	=	7.0	nM	8.15	Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M...	19775099
Collagenase 3	IC50	=	12.0	nM	7.92	Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4...	19775099
Neutrophil collagenase	IC50	=	54.0	nM	7.27	Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 ...	19775099
Matrix metalloproteinase-9	IC50	=	69.0	nM	7.16	Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-M...	19775099
Matrix metalloproteinase-16	IC50	=	150.0	nM	6.82	Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluori...	19775099
Matrix metalloproteinase-14	IC50	=	360.0	nM	6.44	Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluori...	19775099
Stromelysin-1	IC50	=	1400.0	nM	5.85	Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry	19775099

PubMed	DOI	Target Context	# Activities
19775099	10.1021/jm900335a	Macrophage metalloelastase	1
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	Matrix metalloproteinase-9	1
19775099	10.1021/jm900335a	Matrix metalloproteinase-16	1
19775099	10.1021/jm900335a	Matrix metalloproteinase-14	1
19775099	10.1021/jm900335a	Stromelysin-1	1
19775099	10.1021/jm900335a	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine