Compound Detail

CHEMBL436071

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Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL436071
Phase	Preclinical
Structure Type	MOL
InChI Key	YBFNSQBHQFSVAT-ZHRRBRCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

2.66

ALogP

HBA

HBD

91.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332	IC50	8.52	8.16	3.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	8.18	8.135	6.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	3.0	nM	8.52	Inhibitory activity against porcine Tumor necrosis factor alpha converting enzym...	12408705
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	6.6	nM	8.18	Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whol...	12408705
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	8.1	nM	8.09	Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whol...	12408705
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	16.0	nM	7.8	Inhibitory activity against porcine Tumor necrosis factor alpha converting enzym...	12408705

PubMed	DOI	Target Context	# Activities
12408705	10.1021/jm0255670	Disintegrin and metalloproteinase domain-containing protein 17	4

Data from ChEMBL 36 via Core Engine