Compound Detail

CHEMBL4067381

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4067381
Phase	Preclinical
Structure Type	MOL
InChI Key	FFQYFZDMTKFPDM-JTHBVZDNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

1.75

ALogP

HBA

HBD

137.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	9.1	9.1	0.8	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL4379	IC50	8.2	8.175	6.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.8	nM	9.1	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	0.7943	nM	9.1	Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	6.31	nM	8.2	Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula...	28274635
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	7.0	nM	8.15	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