Compound Detail

CHEMBL308012

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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL308012
Phase	Preclinical
Structure Type	MOL
InChI Key	MYGNBBVBBNZVCZ-GCJKJVERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.6

MW (Da)

2.80

ALogP

HBA

HBD

141.8

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	Ki	8.77	8.77	1.7	1
Neutrophil collagenase CHEMBL4588	Ki	8.43	8.43	3.7	1
72 kDa type IV collagenase CHEMBL333	Ki	8.16	8.16	6.9	1
Unchecked CHEMBL612545	Ki	6.39	6.39	410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	Ki	=	1.7	nM	8.77	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Neutrophil collagenase	Ki	=	3.7	nM	8.43	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
72 kDa type IV collagenase	Ki	=	6.9	nM	8.16	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Unchecked	Ki	=	410.0	nM	6.39	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