Compound Detail

CHEMBL2425946

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COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425946
Phase	Preclinical
Structure Type	MOL
InChI Key	OPJBQWSZZMIIHX-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

1.53

ALogP

HBA

HBD

144.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.05	9.05	0.9	1
Neutrophil collagenase CHEMBL4588	IC50	8.7	8.7	2.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.22	8.22	6.0	1
Collagenase 3 CHEMBL280	IC50	8.05	8.05	9.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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
Neutrophil collagenase	IC50	=	2.0	nM	8.7	Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Matrix metalloproteinase-9	IC50	=	6.0	nM	8.22	Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Collagenase 3	IC50	=	9.0	nM	8.05	Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Le...	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