Compound Detail

CHEMBL2425949

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COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425949
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXGBSFAKYZEOPJ-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

564.6

MW (Da)

2.44

ALogP

HBA

HBD

148.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	10.4	10.4	0.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.52	9.52	0.3	1
Neutrophil collagenase CHEMBL4588	IC50	9.3	9.3	0.5	1
72 kDa type IV collagenase CHEMBL333	IC50	9.05	9.05	0.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.04	nM	10.4	Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Le...	23899323
Matrix metalloproteinase-9	IC50	=	0.3	nM	9.52	Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Neutrophil collagenase	IC50	=	0.5	nM	9.3	Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
72 kDa type IV collagenase	IC50	=	0.9	nM	9.05	Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323

PubMed	DOI	Target Context	# Activities
23899323	10.1021/jm4006753	Collagenase 3	1
23899323	10.1021/jm4006753	Matrix metalloproteinase-9	1
23899323	10.1021/jm4006753	Neutrophil collagenase	1
23899323	10.1021/jm4006753	72 kDa type IV collagenase	1

Data from ChEMBL 36 via Core Engine