Compound Detail

CHEMBL2425950

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COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425950
Phase	Preclinical
Structure Type	MOL
InChI Key	SMKRBNFEFJZHAI-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

584.6

MW (Da)

1.13

ALogP

HBA

HBD

172.8

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	10.05	10.05	0.1	1
Neutrophil collagenase CHEMBL4588	IC50	9.7	9.7	0.2	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.22	9.22	0.6	1
72 kDa type IV collagenase CHEMBL333	IC50	8.3	8.3	5.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	0.09	nM	10.05	Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Le...	23899323
Neutrophil collagenase	IC50	=	0.2	nM	9.7	Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Matrix metalloproteinase-9	IC50	=	0.6	nM	9.22	Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
72 kDa type IV collagenase	IC50	=	5.0	nM	8.3	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