Compound Detail

CHEMBL302954

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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL302954
Phase	Preclinical
Structure Type	MOL
InChI Key	FWNRCECLAVXIOV-GKBBYZSKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.30

ALogP

HBA

HBD

107.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	8.16	8.16	6.9	1
72 kDa type IV collagenase CHEMBL333	Ki	7.89	7.89	13.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.85	7.85	14.0	1
Unchecked CHEMBL612545	Ki	6.8	6.8	160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	6.9	nM	8.16	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
72 kDa type IV collagenase	Ki	=	13.0	nM	7.89	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Neutrophil collagenase	Ki	=	14.0	nM	7.85	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Unchecked	Ki	=	160.0	nM	6.8	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