Compound Detail

CHEMBL68149

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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL68149
Phase	Preclinical
Structure Type	MOL
InChI Key	IWLYSDNBOSWMRQ-JWQCQUIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

2.26

ALogP

HBA

HBD

120.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	Ki	8.52	8.52	3.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	8.46	8.46	3.5	1
Neutrophil collagenase CHEMBL4588	Ki	8.35	8.35	4.5	1
Unchecked CHEMBL612545	Ki	7.25	7.25	56.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	Ki	=	3.0	nM	8.52	Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)	9457244
Matrix metalloproteinase-9	Ki	=	3.5	nM	8.46	The compound was tested for its binding affinity towards 92 kDa gelatinase (Matr...	9457244
Neutrophil collagenase	Ki	=	4.5	nM	8.35	The compound was tested for its binding affinity towards neutrophil collagenase ...	9457244
Unchecked	Ki	=	56.0	nM	7.25	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