Compound Detail

CHEMBL51862

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O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51862
Phase	Preclinical
Structure Type	MOL
InChI Key	DBYYJEGRUPLGLD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

1.43

ALogP

HBA

HBD

129.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	7.85	7.85	14.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.82	7.82	15.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.82	7.82	15.0	1
Interstitial collagenase CHEMBL332	Ki	7.72	7.72	19.0	1
Collagenase CHEMBL2095216	Ki	7.38	7.38	42.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	14.0	nM	7.85	Inhibitory activity against the Matrix metalloprotease-9	10794702
72 kDa type IV collagenase	Ki	=	15.0	nM	7.82	Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)	10794702
Neutrophil collagenase	Ki	=	15.0	nM	7.82	Inhibitory activity against the Matrix Metalloprotease-8	10794702
Interstitial collagenase	Ki	=	19.0	nM	7.72	Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)	10794702
Collagenase	Ki	=	42.0	nM	7.38	Inhibitory activity against the Clostridium histolyticum collagenase (ChC)	10794702

PubMed	DOI	Target Context	# Activities
10794702	10.1021/jm990594k	Interstitial collagenase	1
10794702	10.1021/jm990594k	72 kDa type IV collagenase	1
10794702	10.1021/jm990594k	Neutrophil collagenase	1
10794702	10.1021/jm990594k	Matrix metalloproteinase-9	1
10794702	10.1021/jm990594k	Collagenase	1

Data from ChEMBL 36 via Core Engine