Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5183847

ENSITRELVIR
🧪 Phase III
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase III
Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183847
Name ENSITRELVIR
Phase Phase III
Structure Type MOL
InChI Key QMPBBNUOBOFBFS-UHFFFAOYSA-N

Known Names

Ensitrelvir S-217622
6
Targets
20
Activities
2
Assay Types
4
PK Parameters
20
Publications
2
Known Names
6
Indications

Molecular Properties

531.9
MW (Da)
1.75
ALogP
10
HBA
1
HBD
120.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -vir
USAN Year 2023

Extended Properties

Molecular Formula C22H17ClF3N9O2
MW 531.89
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.32

Indications

Severe Acute Respiratory Syndrome Severe Acute Respiratory Syndrome Virus Diseases COVID-19 Kidney Diseases Liver Diseases

ATC Classification

J05AE16
ensitrelvir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE

Activity Summary

EC50 15 meas. best 7.13
IC50 5 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 10.89 9.445 0.0 2
Unchecked
CHEMBL612545
 EC50 7.13 7.13 74.0 1
SARS-CoV
CHEMBL4303836
 EC50 6.68 6.2 210.0 2
SARS-CoV-2
CHEMBL4303835
 EC50 6.64 6.455 230.0 10
SARS-CoV-2
CHEMBL4303835
 IC50 6.43 6.43 370.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 5.85 5.85 1400.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.7 mL.min-1.kg-1 Rattus norvegicus
CL 0.29 mL.min-1.kg-1 Macaca fascicularis
CL 0.17 mL.min-1.kg-1 Canis lupus familiaris
F 96.7 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 0.013 nM 10.89 Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fl... 36107752
Replicase polyprotein 1ab IC50 = 10.0 nM 8.0 Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDA... 36105344
Unchecked EC50 = 74.0 nM 7.13 Antiviral activity against HCoV-OC43 infected in MRC5 cells assessed as inhibiti... 35352927
SARS-CoV EC50 = 210.0 nM 6.68 Antiviral activity against SARS-CoV infected in Vero E6 cells expressing human t... 35352927
SARS-CoV-2 EC50 = 230.0 nM 6.64 Antiviral activity against SARS-CoV-2 expressing NLuc infected in VeroE6/TMPRSS2... 37849558
SARS-CoV-2 EC50 = 290.0 nM 6.54 Antiviral activity against SARS-CoV-2 omicron TY38-873 infected in Vero E6 cells... 35352927
SARS-CoV-2 EC50 = 328.0 nM 6.48 Antiviral activity against SARS-CoV-2 infected in African green monkey VeroE6 ce... 36105344
SARS-CoV-2 EC50 = 330.0 nM 6.48 Antiviral activity against SARS-CoV-2 alpha QK002 infected in Vero E6 cells expr... 35352927
SARS-CoV-2 EC50 = 350.0 nM 6.46 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37229831
SARS-CoV-2 IC50 = 370.0 nM 6.43 Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as inhi... 36107752
SARS-CoV-2 EC50 = 370.0 nM 6.43 Antiviral activity against wild type SARS-CoV-2 WK-521 infected in Vero E6 cells... 35352927
SARS-CoV-2 EC50 = 370.0 nM 6.43 Antiviral activity against SARS-CoV-2 infected in Vero E6 cells expressing human... 35352927
SARS-CoV-2 EC50 = 400.0 nM 6.4 Antiviral activity against SARS-CoV-2 beta TY8-612 infected in Vero E6 cells exp... 35352927
SARS-CoV-2 EC50 = 410.0 nM 6.39 Antiviral activity against SARS-CoV-2 delta TY11-927-P1 infected in Vero E6 cell... 35352927
SARS-CoV-2 EC50 = 500.0 nM 6.3 Antiviral activity against SARS-CoV-2 gamma TY7-501 infected in Vero E6 cells ex... 35352927
Middle East respiratory syndrome-related coronavirus EC50 = 1400.0 nM 5.85 Antiviral activity against MERS-CoV infected in Vero E6 cells expressing human t... 35352927
SARS-CoV EC50 = 1900.0 nM 5.72 Antiviral activity against SARS-CoV-1 infected in African green monkey Vero E6 c... 37229831
Human coronavirus 229E EC50 = 5500.0 nM 5.26 Antiviral activity against HCoV-229E infected in MRC5 cells assessed as inhibiti... 35352927

Literature References

PubMed DOI Target Context # Activities
35352927 10.1021/acs.jmedchem.2c00117 Unchecked 13
35352927 10.1021/acs.jmedchem.2c00117 SARS-CoV-2 9
35352927 10.1021/acs.jmedchem.2c00117 ADMET 9
35352927 10.1021/acs.jmedchem.2c00117 TK6 4
36107752 10.1021/acs.jmedchem.2c01146 SARS-CoV-2 2
35352927 10.1021/acs.jmedchem.2c00117 Human immunodeficiency virus type 1 protease 2
35352927 10.1021/acs.jmedchem.2c00117 Prothrombin 2
35352927 10.1021/acs.jmedchem.2c00117 Procathepsin L 2
35352927 10.1021/acs.jmedchem.2c00117 Cathepsin G 2
35352927 10.1021/acs.jmedchem.2c00117 Cathepsin D 2
35352927 10.1021/acs.jmedchem.2c00117 Cathepsin B 2
35352927 10.1021/acs.jmedchem.2c00117 Chymotrypsin 2
35352927 10.1021/acs.jmedchem.2c00117 Caspase-2 2
37849558 10.1021/acsmedchemlett.3c00335 SARS-CoV-2 1
35352927 10.1021/acs.jmedchem.2c00117 Middle East respiratory syndrome-related coronavirus 1
35352927 10.1021/acs.jmedchem.2c00117 SARS-CoV 1
35352927 10.1021/acs.jmedchem.2c00117 Replicase polyprotein 1ab 1
36105344 10.1021/acsmedchemlett.2c00349 SARS-CoV-2 1
36105344 10.1021/acsmedchemlett.2c00349 Replicase polyprotein 1ab 1
36107752 10.1021/acs.jmedchem.2c01146 Vero C1008 1

Data from ChEMBL 36 via Core Engine