Compound Detail

CHEMBL2425937

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425937
Phase	Preclinical
Structure Type	MOL
InChI Key	MIKGRMSWGTVOSA-HHHXNRCGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.8

MW (Da)

1.40

ALogP

HBA

HBD

172.8

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	8.3	8.3	5.0	1
Collagenase 3 CHEMBL280	IC50	8.15	8.15	7.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.0	8.0	10.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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
Collagenase 3	IC50	=	7.0	nM	8.15	Inhibition of MMP-13 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Le...	23899323
Matrix metalloproteinase-9	IC50	=	10.0	nM	8.0	Inhibition of MMP-9 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu...	23899323
Neutrophil collagenase	IC50	=	35.0	nM	7.46	Inhibition of MMP-8 (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