EVACETRAPIB

/static/temp/default.svg

Search structure


Synonyms	Evacetrapib LY-2484595 LY2484595
Status
Molecule Category	UNKNOWN
UNII	51XWV9K850


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

Structure


InChI Key	IHIUGIVXARLYHP-YBXDKENTSA-N
Smiles	Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
InChI	InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H36F6N6O2
Molecular Weight	638.66
AlogP	7.1
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	87.38
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	45.0

Bioactivity

Mechanism of Action	Action	Reference
Cholesteryl ester transfer protein inhibitor	INHIBITOR	PubMed


Protein: Cholesteryl ester transfer protein Description: Cholesteryl ester transfer protein Organism : Homo sapiens P11597 ENSG00000087237

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)	-	26-110	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis	Homo sapiens	26.0 nM
Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method	Homo sapiens	110.0 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	94.91 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.8 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.326 %
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	13.78 %		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	2.57 %		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	13.78 %		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	2.57 %
Inhibition of recombinant CETP (unknown origin) assessed as maximal inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum at 10 uM by liquid scintillation analysis	Homo sapiens	79.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2017179
DrugBank	DB11655
FDA SRS	51XWV9K850
Guide to Pharmacology	8401
SureChEMBL	SCHEMBL108602

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).