AZD1981

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Search structure


Synonyms	AZD-1981 Azd 1981 Azd-1981 Azd1981
Status
Molecule Category	UNKNOWN
UNII	2AD53WQ2CX


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

Structure


InChI Key	JWYIGNODXSRKGP-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChI	InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H17ClN2O3S
Molecular Weight	388.88
AlogP	4.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	71.33
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
G protein-coupled receptor 44 antagonist	ANTAGONIST	PubMed Other


Protein: G protein-coupled receptor 44 Description: Prostaglandin D2 receptor 2 Organism : Homo sapiens Q9Y5Y4 ENSG00000183134

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	794	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor	-	4-10	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]PGD2 from human CRTH2 receptor	Homo sapiens	4.3 nM
Inhibition of human recombinant aldose reductase 1 after 15 mins by spectrophotometry analysis	Homo sapiens	794.0 nM
Antagonist activity against human CRTh2 receptor in human eosinophils assessed as inhibition of DK-PGD2-induced CD11b expression	Homo sapiens	10.0 nM
Displacement of [3H]PGD2 from recombinant human CRTH2 expressed in HEK293 cells after 2 hrs by microbeta scintillation counting	Homo sapiens	4.3 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	-0.82 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-7.129 %
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	-0.14 %		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	-0.14 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1914489
DrugBank	DB11946
FDA SRS	2AD53WQ2CX
Guide to Pharmacology	7680
SureChEMBL	SCHEMBL1053662
ZINC	ZINC000073196066

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).