MK0686

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Search structure


Synonyms	MK-0686 Mk0686
Status
Molecule Category	UNKNOWN
UNII	M310323W0U
EPA CompTox	DTXSID20206587


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WZZIQHIQMWJNLU-LLVKDONJSA-N
Smiles	COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChI	InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H19ClF4N2O4
Molecular Weight	486.85
AlogP	4.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	84.5
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Bradykinin B1 receptor antagonist	ANTAGONIST	PubMed PubMed


Protein: Bradykinin B1 receptor Description: B1 bradykinin receptor Organism : Homo sapiens P46663 ENSG00000100739

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor	-	2	-	0-2	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells	Homo sapiens	0.44 nM
Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR	Homo sapiens	1.52 nM
Binding affinity to rabbit bradykinin B1 receptor	Oryctolagus cuniculus	7.3 nM
Binding affinity to rhesus monkey bradykinin B1 receptor	Macaca mulatta	2.0 nM
Binding affinity to human BK1 receptor	Homo sapiens	0.44 nM
Inhibition of human bradykinin B1 receptor	Homo sapiens	0.44 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL232943
DrugBank	DB12563
FDA SRS	M310323W0U
SureChEMBL	SCHEMBL6183541
ZINC	ZINC000028822397

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).