Compound Detail

CHEMBL172885

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CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2CC1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL172885
Phase	Preclinical
Structure Type	MOL
InChI Key	NQYWUYPYYFALAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.3

MW (Da)

2.61

ALogP

HBA

HBD

78.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.01

IC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interstitial collagenase CHEMBL332	Ki	9.01	9.01	1.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.29	7.29	51.9	1
Stromelysin-1 CHEMBL283	Ki	7.19	7.19	64.4	1
Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interstitial collagenase	Ki	=	0.97	nM	9.01	Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c...	11831904
Matrix metalloproteinase-9	Ki	=	51.9	nM	7.29	Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).	11831904
Stromelysin-1	Ki	=	64.4	nM	7.19	Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).	11831904
Disintegrin and metalloproteinase domain-containing protein 9	IC50	=	300.0	nM	6.52	Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from ...	11831904

PubMed	DOI	Target Context	# Activities
11831904	10.1021/jm0103211	Interstitial collagenase	1
11831904	10.1021/jm0103211	Stromelysin-1	1
11831904	10.1021/jm0103211	Matrix metalloproteinase-9	1
11831904	10.1021/jm0103211	Disintegrin and metalloproteinase domain-containing protein 9	1

Data from ChEMBL 36 via Core Engine