NEVANIMIBE

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Search structure


Synonyms	Nevanimibe PD 132301 PD-132301
Status
Molecule Category	UNKNOWN
UNII	VK9OS8R205


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

Structure


InChI Key	PKKNCEXEVUFFFI-UHFFFAOYSA-N
Smiles	CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChI	InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H39N3O
Molecular Weight	421.63
AlogP	6.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	44.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Bioactivity

Mechanism of Action	Action	Reference
Acyl coenzyme A:cholesterol acyltransferase 1 inhibitor	INHIBITOR	PubMed


Protein: Acyl coenzyme A:cholesterol acyltransferase 1 Description: Sterol O-acyltransferase 1 Organism : Homo sapiens P35610 ENSG00000057252

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	37-52	-	-	-

Assay Description	Organism	Bioactivity	Reference
In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals	Oryctolagus cuniculus	52.0 nM
Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits	Oryctolagus cuniculus	37.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-2.33 %
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	0.62 %		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	0.62 %

Cross References

Resources	Reference
ChEMBL	CHEMBL46423
DrugBank	DB16254
FDA SRS	VK9OS8R205
PDB	ROV
PubChem	131679
SureChEMBL	SCHEMBL1119314

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).