Compound Detail

CHEMBL550548

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550548
Phase	Preclinical
Structure Type	MOL
InChI Key	UTCUOTDVVXFCLJ-AREMUKBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.1

MW (Da)

5.45

ALogP

HBA

HBD

105.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.85

Ki 2 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	8.85	8.685	1.4	2
72 kDa type IV collagenase CHEMBL333	IC50	8.02	8.02	9.6	1
Collagenase 3 CHEMBL280	Ki	7.54	7.54	29.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.27	7.27	54.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.2	7.2	63.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.16	7.16	69.0	1
Stromelysin-1 CHEMBL283	IC50	6.75	6.75	180.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	5.3	5.3	5000.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.85	4.85	14000.0	1
Interstitial collagenase CHEMBL332	IC50	4.82	4.57	15000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	1.4	nM	8.85	Inhibition of MMP13-mediated collagen degradation by SDS-PAGE	19606871
Collagenase 3	IC50	=	3.0	nM	8.52	Inhibition of MMP13	19606871
72 kDa type IV collagenase	IC50	=	9.6	nM	8.02	Inhibition of MMP2	19606871
Collagenase 3	Ki	=	29.0	nM	7.54	Inhibition of MMP13	19606871
72 kDa type IV collagenase	Ki	=	54.0	nM	7.27	Inhibition of MMP2	19606871
Neutrophil collagenase	IC50	=	63.0	nM	7.2	Inhibition of MMP8	19606871
Matrix metalloproteinase-9	IC50	=	69.0	nM	7.16	Inhibition of MMP9	19606871
Stromelysin-1	IC50	=	180.0	nM	6.75	Inhibition of MMP3	19606871
Matrix metalloproteinase-16	IC50	=	5000.0	nM	5.3	Inhibition of human recombinant MMP16	19606871
Matrix metalloproteinase-14	IC50	=	14000.0	nM	4.85	Inhibition of human recombinant MMP14	19606871
Interstitial collagenase	IC50	=	15000.0	nM	4.82	Inhibition of MMP1-mediated collagen degradation by SDS-PAGE	19606871
Interstitial collagenase	IC50	=	48000.0	nM	4.32	Inhibition of MMP1	19606871

PubMed	DOI	Target Context	# Activities
19606871	10.1021/jm900261f	Unchecked	5
19606871	10.1021/jm900261f	Collagenase 3	3
19606871	10.1021/jm900261f	Interstitial collagenase	2
19606871	10.1021/jm900261f	72 kDa type IV collagenase	2
19606871	10.1021/jm900261f	Stromelysin-1	1
19606871	10.1021/jm900261f	Neutrophil collagenase	1
19606871	10.1021/jm900261f	Matrix metalloproteinase-9	1
19606871	10.1021/jm900261f	Matrix metalloproteinase-14	1
19606871	10.1021/jm900261f	Matrix metalloproteinase-16	1
19606871	10.1021/jm900261f	Disintegrin and metalloproteinase domain-containing protein 17	1
23376997	10.1016/j.ejmech.2012.12.058	A disintegrin and metalloproteinase with thrombospondin motifs 5	1

Data from ChEMBL 36 via Core Engine