Compound Detail

CHEMBL4070236

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Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@@H](C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070236
Phase	Preclinical
Structure Type	MOL
InChI Key	WQWVTFKKGIYLJY-UARRHKHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

2.79

ALogP

HBA

HBD

118.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.0	8.98	1.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL4379	IC50	8.0	8.0	10.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1.0	nM	9.0	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1.1	nM	8.96	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	10.0	nM	8.0	Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	10.0	nM	8.0	Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula...	28274635

PubMed	DOI	Target Context	# Activities
28274635	10.1016/j.bmcl.2017.02.035	Disintegrin and metalloproteinase domain-containing protein 17	4

Data from ChEMBL 36 via Core Engine