Compound Detail

CHEMBL4076142

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Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NO)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076142
Phase	Preclinical
Structure Type	MOL
InChI Key	RWCDLIMVIHXPPI-FYYLOGMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

3.17

ALogP

HBA

HBD

117.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.22	9.21	0.6	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL4379	IC50	7.72	7.71	19.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.6	nM	9.22	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.631	nM	9.2	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	19.0	nM	7.72	Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	19.95	nM	7.7	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