DALCETRAPIB

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Search structure


Synonyms	Dalcetrapib JTT-705 RO-4607381 RO4607381
Status
Molecule Category	UNKNOWN
UNII	3D050LIQ3H


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

Structure


InChI Key	YZQLWPMZQVHJED-UHFFFAOYSA-N
Smiles	CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChI	InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H35NO2S
Molecular Weight	389.61
AlogP	6.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	46.17
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Cholesteryl ester transfer protein inhibitor	INHIBITOR	PubMed 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)	-	4100-6000	-	-	50

Assay Description	Organism	Bioactivity	Reference
Percent inhibition of cholesteryl ester transfer protein in human plasma at 9 uM	None	50.0 %
In vivo percent inhibition of cholesteryl ester transfer protein was measured 3h after oral administration of 10 mg/kg JW rabbits plasma	Oryctolagus cuniculus	35.0 %
In vivo percent inhibition of cholesteryl ester transfer protein was measured 3h after oral administration of 30 mg/kg JW rabbits plasma	Oryctolagus cuniculus	95.0 %
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	-2.8 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-2.137 %
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	-0.27 %		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	-0.27 %

Cross References

Resources	Reference
ChEBI	95001
ChEMBL	CHEMBL313006
DrugBank	DB12181
FDA SRS	3D050LIQ3H
PharmGKB	PA166131581
PubChem	6918540
SureChEMBL	SCHEMBL528622
ZINC	ZINC000003976476

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).