Compound Detail

CHEMBL68890

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CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL68890
Phase	Preclinical
Structure Type	MOL
InChI Key	NDJSPXLINRRDIS-DYVFJYSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

1.64

ALogP

HBA

HBD

123.3

PSA (Å²)

0.31

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	9.27	9.27	0.5	1
72 kDa type IV collagenase CHEMBL333	Ki	9.24	9.24	0.6	1
Unchecked CHEMBL612545	Ki	7.39	7.39	41.0	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	=	0.54	nM	9.27	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
72 kDa type IV collagenase	Ki	=	0.57	nM	9.24	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Unchecked	Ki	=	41.0	nM	7.39	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