Compound Detail

CHEMBL177072

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CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL177072
Phase	Preclinical
Structure Type	MOL
InChI Key	JFMSSTVXWKCAJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

1.27

ALogP

HBA

HBD

113.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.15

IC50 1 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	8.15	8.15	7.0	1
Interstitial collagenase CHEMBL332	Ki	8.11	8.11	7.8	1
Stromelysin-1 CHEMBL283	Ki	7.97	7.97	10.7	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	7.86	7.86	13.7	1
Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982	IC50	6.25	6.25	560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	7.0	nM	8.15	Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).	11831904
Interstitial collagenase	Ki	=	7.8	nM	8.11	Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human c...	11831904
Stromelysin-1	Ki	=	10.7	nM	7.97	Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).	11831904
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	13.7	nM	7.86	Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE)...	11831904
Disintegrin and metalloproteinase domain-containing protein 9	IC50	=	560.0	nM	6.25	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 17	1
11831904	10.1021/jm0103211	Disintegrin and metalloproteinase domain-containing protein 9	1

Data from ChEMBL 36 via Core Engine