MBX-2982

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Search structure


Synonyms	Mbx-2982
Status
Molecule Category	UNKNOWN
UNII	B5TRY67L51
EPA CompTox	DTXSID20146055


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

Structure


InChI Key	NFTMKHWBOINJGM-UHFFFAOYSA-N
Smiles	CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChI	InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H24N8OS
Molecular Weight	448.56
AlogP	3.43
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	94.74
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Glucose-dependent insulinotropic receptor agonist	AGONIST	PubMed


Protein: Glucose-dependent insulinotropic receptor Description: Glucose-dependent insulinotropic receptor Organism : Homo sapiens Q8TDV5 ENSG00000147262

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	11
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR)	4-5000	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay	Homo sapiens	87.0 nM
Inhibition of human ERG at 10 uM	Homo sapiens	10.5 %
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	91.1 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	0.1281 %
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	0.01 %		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	0.01 %
Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay	Homo sapiens	3.9 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3260505
DrugBank	DB12345
FDA SRS	B5TRY67L51
Guide to Pharmacology	10166
PubChem	25025505
SureChEMBL	SCHEMBL1118326
ZINC	ZINC000073069252

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).