Compound Detail

CHEMBL2064543

Enter ChEMBL ID:

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

COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064543
Phase	Preclinical
Structure Type	MOL
InChI Key	HBDUXNUNXGZOCK-VLIRCAPWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

829.9

MW (Da)

0.60

ALogP

HBA

HBD

242.7

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	7.75	7.75	18.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.52	7.52	30.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	7.37	7.37	43.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.24	7.24	58.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	18.0	nM	7.75	Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4...	22540974
72 kDa type IV collagenase	IC50	=	30.0	nM	7.52	Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
Matrix metalloproteinase-9	IC50	=	43.0	nM	7.37	Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
Neutrophil collagenase	IC50	=	58.0	nM	7.24	Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974

PubMed	DOI	Target Context	# Activities
22540974	10.1021/jm300199g	72 kDa type IV collagenase	1
22540974	10.1021/jm300199g	Neutrophil collagenase	1
22540974	10.1021/jm300199g	Matrix metalloproteinase-9	1
22540974	10.1021/jm300199g	Collagenase 3	1

Data from ChEMBL 36 via Core Engine