Compound Detail

CHEMBL2064552

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COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064552
Phase	Preclinical
Structure Type	MOL
InChI Key	TUYLXABAVZEOSZ-WGVHSKNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.6

MW (Da)

-1.04

ALogP

HBA

HBD

196.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.7	9.7	0.2	1
Collagenase 3 CHEMBL280	IC50	9.3	9.3	0.5	1
Neutrophil collagenase CHEMBL4588	IC50	9.3	9.3	0.5	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.22	9.22	0.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.2	nM	9.7	Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
Neutrophil collagenase	IC50	=	0.5	nM	9.3	Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
Collagenase 3	IC50	=	0.5	nM	9.3	Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4...	22540974
Matrix metalloproteinase-9	IC50	=	0.6	nM	9.22	Inhibition of MMP9 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