ABAMETAPIR

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Search structure


Synonyms	5,5'-dimethyl-2,2'-dipyridyl 6,6'-bi-3-picoline Abametapir HA-44 Ha44 Xeglyze
Status
Molecule Category	UNKNOWN
UNII	6UO390AMFB
EPA CompTox	DTXSID00170095


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

Structure


InChI Key	PTRATZCAGVBFIQ-UHFFFAOYSA-N
Smiles	Cc1ccc(-c2ccc(C)cn2)nc1
InChI	InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.24
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Bioactivity

Mechanism of Action	Action	Reference
Copper sequestering agent	SEQUESTERING AGENT	PubMed PubMed PubMed FDA

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	15849-17000	-	-	-	1015

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs relative to basal level	Homo sapiens	283.0 %
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	-2.97 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	8.918 %
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	0.05 %		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	0.05 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2205807
DrugBank	DB11932
FDA SRS	6UO390AMFB
PDB	EI3
PubChem	15664
SureChEMBL	SCHEMBL351152
ZINC	ZINC000000403335

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).