Compound Detail

CHEMBL1801416

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COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801416
Phase	Preclinical
Structure Type	MOL
InChI Key	PFIVDCYVKKFLEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

3.03

ALogP

HBA

HBD

114.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.52	9.52	0.3	1
Collagenase 3 CHEMBL280	IC50	9.3	9.3	0.5	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	7.59	7.59	25.8	1
Interstitial collagenase CHEMBL332	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.3	nM	9.52	Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-...	20726512
Collagenase 3	IC50	=	0.5	nM	9.3	Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu...	20726512
Matrix metalloproteinase-14	IC50	=	25.8	nM	7.59	Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu...	20726512
Interstitial collagenase	IC50	=	2000.0	nM	5.7	Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o...	20726512

PubMed	DOI	Target Context	# Activities
20726512	10.1021/jm100669j	Matrix metalloproteinase-14	1
20726512	10.1021/jm100669j	Collagenase 3	1
20726512	10.1021/jm100669j	72 kDa type IV collagenase	1
20726512	10.1021/jm100669j	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine