Compound Detail

CHEMBL420932

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](Cc1c[nH]c2ccccc12)C(=O)NCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420932
Phase	Preclinical
Structure Type	MOL
InChI Key	JBXOGQUSYPCSQK-KDOFPFPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

0.86

ALogP

HBA

HBD

143.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	9.46	9.46	0.3	1
72 kDa type IV collagenase CHEMBL333	Ki	9.36	9.36	0.4	1
Matrix metalloproteinase-9 CHEMBL321	Ki	9.12	9.12	0.8	1
Unchecked CHEMBL612545	Ki	7.43	7.43	37.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	0.35	nM	9.46	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
72 kDa type IV collagenase	Ki	=	0.44	nM	9.36	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Matrix metalloproteinase-9	Ki	=	0.76	nM	9.12	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Unchecked	Ki	=	37.0	nM	7.43	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