Compound Detail

CHEMBL2064549

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COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064549
Phase	Preclinical
Structure Type	MOL
InChI Key	NRRIJAHIBBGLNH-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

561.6

MW (Da)

1.03

ALogP

HBA

HBD

154.3

PSA (Å²)

0.14

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
Neutrophil collagenase CHEMBL4588	IC50	10.4	10.4	0.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	10.3	10.3	0.1	1
72 kDa type IV collagenase CHEMBL333	IC50	10.0	10.0	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	IC50	=	0.04	nM	10.4	Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
Collagenase 3	IC50	=	0.04	nM	10.4	Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4...	22540974
Matrix metalloproteinase-9	IC50	=	0.05	nM	10.3	Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974
72 kDa type IV collagenase	IC50	=	0.1	nM	10.0	Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-...	22540974

PubMed	DOI	Target Context	# Activities
22540974	10.1021/jm300199g	72 kDa type IV collagenase	1
22540974	10.1021/jm300199g	Neutrophil collagenase	1
22540974	10.1021/jm300199g	Matrix metalloproteinase-9	1
22540974	10.1021/jm300199g	Collagenase 3	1

Data from ChEMBL 36 via Core Engine