Compound Detail

CHEMBL2425938

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CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425938
Phase	Preclinical
Structure Type	MOL
InChI Key	XJNFMEAYBQFDAS-XMMPIXPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.7

MW (Da)

2.78

ALogP

HBA

HBD

148.8

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	IC50	10.3	10.3	0.1	1
Collagenase 3 CHEMBL280	IC50	10.15	10.15	0.1	1
72 kDa type IV collagenase CHEMBL333	IC50	9.4	9.4	0.4	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.1	9.1	0.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	IC50	=	0.05	nM	10.3	Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Collagenase 3	IC50	=	0.07	nM	10.15	Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Le...	23899323
72 kDa type IV collagenase	IC50	=	0.4	nM	9.4	Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Matrix metalloproteinase-9	IC50	=	0.8	nM	9.1	Inhibition of MMP-9 (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