MK3207

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Search structure


Synonyms	MK 3207 MK-3207 Mk-3207 Mk3207
Status
Molecule Category	UNKNOWN
UNII	5C44M1QYCC
EPA CompTox	DTXSID00241931


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

Structure


InChI Key	AZAANWYREOQRFB-SETSBSEESA-N
Smiles	O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChI	InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H29F2N5O3
Molecular Weight	557.6
AlogP	3.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	103.43
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	41.0

Bioactivity

Mechanism of Action	Action	Reference
Calcitonin gene-related peptide type 1 receptor antagonist	ANTAGONIST	PubMed


Protein: Calcitonin gene-related peptide type 1 receptor Description: Calcitonin gene-related peptide type 1 receptor Organism : Homo sapiens Q16602 ENSG00000064989

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor	-	-	-	0-0	-
Other membrane protein	-	-	-	0	-
Secreted protein	-	0	-	0	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay	Homo sapiens	0.024 nM
Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production after 1 hr	Homo sapiens	0.12 nM
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs	Homo sapiens	0.022 nM
Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs	Rattus norvegicus	10.0 nM
Displacement of [125I]CGRP from CGRP receptor in dog brain membrane after 3 hrs	Canis lupus familiaris	10.0 nM
Displacement of [125I]CGRP from CGRP receptor in rhesus monkey cerebellum after 3 hrs	Macaca mulatta	0.024 nM
Antimigraine activity in iv dosed rhesus monkey assessed as inhibition of capsaicin-induced dermal vasodilation administered 5 mins post capsaicin-challenge measured after 20 mins by laser doppler scanning	Macaca mulatta	0.8 nM
Antagonist activity at human CGRP receptor	Homo sapiens	0.021 nM
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells	Homo sapiens	0.021 nM
Binding affinity to rat CGRP receptor	Rattus norvegicus	10.0 nM
Binding affinity to rhesus monkey CGRP receptor	Macaca mulatta	0.024 nM
Inhibition of capsaicin-induced dermal vasodilation in rhesus monkey model by laser Doppler imaging method	Macaca mulatta	7.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	1.14 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.86 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.86 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.07 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.56 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.07 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.56 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1910936
DrugBank	DB12424
FDA SRS	5C44M1QYCC
SureChEMBL	SCHEMBL992191
ZINC	ZINC000043203371

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).