Compound Detail

CHEMBL308598

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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL308598
Phase	Preclinical
Structure Type	MOL
InChI Key	NGIYDDHHYYPZFT-UTKZUKDTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

2.77

ALogP

HBA

HBD

114.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	7.89	7.89	13.0	1
72 kDa type IV collagenase CHEMBL333	Ki	7.72	7.72	19.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.57	7.57	27.0	1
Unchecked CHEMBL612545	Ki	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	13.0	nM	7.89	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
72 kDa type IV collagenase	Ki	=	19.0	nM	7.72	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Neutrophil collagenase	Ki	=	27.0	nM	7.57	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Unchecked	Ki	=	200.0	nM	6.7	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