Compound Detail

CHEMBL70406

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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70406
Phase	Preclinical
Structure Type	MOL
InChI Key	OUMHWPMKRPJGKY-XDAJTCOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

4.82

ALogP

HBA

HBD

107.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	8.2	8.2	6.3	1
Neutrophil collagenase CHEMBL4588	Ki	7.89	7.89	13.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.6	7.6	25.0	1
Unchecked CHEMBL612545	Ki	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	6.3	nM	8.2	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Neutrophil collagenase	Ki	=	13.0	nM	7.89	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
72 kDa type IV collagenase	Ki	=	25.0	nM	7.6	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Unchecked	Ki	=	250.0	nM	6.6	The compound was tested for its binding affinity towards stromelysin.	9457244

PubMed	DOI	Target Context	# Activities
9457244	10.1021/jm970494j	Neutrophil collagenase	1
9457244	10.1021/jm970494j	Matrix metalloproteinase-9	1
9457244	10.1021/jm970494j	72 kDa type IV collagenase	1
9457244	10.1021/jm970494j	Unchecked	1

Data from ChEMBL 36 via Core Engine