Compound Detail

CHEMBL439983

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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439983
Phase	Preclinical
Structure Type	MOL
InChI Key	DJQJEICJRBFEOV-HLAWJBBLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

2.14

ALogP

HBA

HBD

132.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	IC50	9.7	9.7	0.2	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.64	7.055	0.2	2
Interstitial collagenase CHEMBL332	IC50	8.77	8.77	1.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	IC50	=	0.2	nM	9.7	Inhibition of MMP-8 (matrix metalloprotease-8)	10579851
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.23	nM	9.64	Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)...	10579851
Interstitial collagenase	IC50	=	1.7	nM	8.77	Inhibitory activity against MMP-1 (Matrix metalloprotease-1)	10579851
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	34000.0	nM	4.47	Inhibition of TNF(tumor necrosis factor) in human blood	10579851

PubMed	DOI	Target Context	# Activities
10579851	10.1021/jm990377j	Disintegrin and metalloproteinase domain-containing protein 17	2
10579851	10.1021/jm990377j	Interstitial collagenase	1
10579851	10.1021/jm990377j	Neutrophil collagenase	1

Data from ChEMBL 36 via Core Engine