Compound Detail

CHEMBL308429

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CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOC)CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL308429
Phase	Preclinical
Structure Type	MOL
InChI Key	GBFCSIJILLHVFK-KDOFPFPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

1.67

ALogP

HBA

HBD

112.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.2	8.2	6.3	1
Neutrophil collagenase CHEMBL4588	Ki	8.11	8.11	7.7	1
Matrix metalloproteinase-9 CHEMBL321	Ki	8.1	8.1	7.9	1
Unchecked CHEMBL612545	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	6.3	nM	8.2	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Neutrophil collagenase	Ki	=	7.7	nM	8.11	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Matrix metalloproteinase-9	Ki	=	7.9	nM	8.1	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Unchecked	Ki	=	100.0	nM	7.0	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