PF-04620110

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Synonyms
Status
Molecule Category UNKNOWN
UNII CQ4M18RLJW

Structure

InChI Key GEVVQZHMFVFGLN-HDJSIYSDSA-N
Smiles Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChI
InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O4
Molecular Weight 396.45
AlogP 2.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 118.64
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Inhibition of human DGAT1 Homo sapiens 19.0 nM
Inhibition of human DGAT-1-mediated triglyceride synthesis in the HT-29 cells by whole cell assay Homo sapiens 16.0 nM
Inhibition of full length human microsomal DGAT-1 expressed in baculovirus infected insect Sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation counting Homo sapiens 19.0 nM
Inhibition of DGAT1-mediated triglyceride synthesis in human HT-29 cells using [3H]glycerol as substrate after 6 hrs by beta counting Homo sapiens 8.0 nM
Inhibition of rat DGAT-1 Rattus norvegicus 64.0 nM
Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis Mus musculus 88.0 nM
Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis Homo sapiens 90.0 nM
Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis Homo sapiens 8.0 nM
Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry Homo sapiens 19.0 nM
In vivo inhibition of DGAT1 in corn oil-induced Swiss albino mouse hypertriglyceridemia model assessed as reduction in plasma triglyceride level at 0.3 mg/kg, po pretreated for 30 mins followed by coil oil challenge measured after 2.5 hrs relative to control Mus musculus 94.0 %
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 7.68 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 12.58 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 10.07 %
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 -0.07 % 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 0.24 % 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 -0.07 % 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 0.24 %

Cross References

Resources Reference
ChEMBL CHEMBL1835919
DrugBank DB14887
FDA SRS CQ4M18RLJW
Guide to Pharmacology 7829
SureChEMBL SCHEMBL1424359
ZINC ZINC000116139756
CONTENTS