Compound Detail

CHEMBL70430

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70430
Phase	Preclinical
Structure Type	MOL
InChI Key	UMZQUWRHZNAVMN-ILBGXUMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

2.26

ALogP

HBA

HBD

120.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	9.52	9.52	0.3	1
Matrix metalloproteinase-9 CHEMBL321	Ki	9.24	9.24	0.6	1
72 kDa type IV collagenase CHEMBL333	Ki	9.23	9.23	0.6	1
Unchecked CHEMBL612545	Ki	7.92	7.92	12.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	0.3	nM	9.52	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Matrix metalloproteinase-9	Ki	=	0.58	nM	9.24	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
72 kDa type IV collagenase	Ki	=	0.59	nM	9.23	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Unchecked	Ki	=	12.0	nM	7.92	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