Compound Detail

CHEMBL342100

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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL342100
Phase	Preclinical
Structure Type	MOL
InChI Key	GPENKXZRTRUYOG-BPQIPLTHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

0.43

ALogP

HBA

HBD

199.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.24	7.895	0.6	2
Interstitial collagenase CHEMBL332	IC50	8.89	8.89	1.3	1
Neutrophil collagenase CHEMBL4588	IC50	8.43	8.43	3.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.57	nM	9.24	Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)...	10579851
Interstitial collagenase	IC50	=	1.3	nM	8.89	Inhibitory activity against MMP-1 (Matrix metalloprotease-1)	10579851
Neutrophil collagenase	IC50	=	3.7	nM	8.43	Inhibition of MMP-8 (matrix metalloprotease-8)	10579851
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	280.0	nM	6.55	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