Compound Detail

CHEMBL305222

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CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL305222
Phase	Preclinical
Structure Type	MOL
InChI Key	MOPRTFSMCQNUCT-HUUCEWRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

1.02

ALogP

HBA

HBD

107.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	9.15	9.15	0.7	1
Neutrophil collagenase CHEMBL4588	Ki	9.09	9.09	0.8	1
Matrix metalloproteinase-9 CHEMBL321	Ki	9.02	9.02	1.0	1
Unchecked CHEMBL612545	Ki	6.92	6.92	120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	0.7	nM	9.15	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Neutrophil collagenase	Ki	=	0.82	nM	9.09	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Matrix metalloproteinase-9	Ki	=	0.96	nM	9.02	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Unchecked	Ki	=	120.0	nM	6.92	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