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Compound Detail

CHEMBL5173274

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[2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1cccnc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173274
Phase Preclinical
Structure Type MOL
InChI Key FABLWKKWGOKHDC-REZHCTFOSA-N
Parent Compound CHEMBL5221542
Active Moiety CHEMBL5221542
2
Targets
12
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
5.66
ALogP
5
HBA
1
HBD
92.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24FN3O4
MW 510.54
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

EC50 7 meas. best 7.94
IC50 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.1 8.092 8.0 5
SARS-CoV-2
CHEMBL4303835
 EC50 7.94 7.4543 11.4 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 29201.0 ng.hr.mL-1 Mus musculus
F 31.9 % Rattus norvegicus
F 92.9 % Mus musculus
F 85.7 % Canis lupus familiaris
F 92.9 % Mus musculus
T1/2 1.42 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 8.0 nM 8.1 Inhibition of SARS-CoV-2 main protease 36475694
Replicase polyprotein 1ab IC50 = 8.1 nM 8.09 Inhibition of SARS-CoV-2 HKU-001a 3CL protease 36760740
Replicase polyprotein 1ab IC50 = 8.1 nM 8.09 Inhibition of SARS-CoV-2 main protease by FRET analysis 36924946
Replicase polyprotein 1ab IC50 = 8.1 nM 8.09 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37659195
Replicase polyprotein 1ab IC50 = 8.1 nM 8.09 Covalent inhibition of SARS-CoV-2 main protease 38762916
SARS-CoV-2 EC50 = 11.4 nM 7.94 Antiviral activity against wild type SARS-CoV-2 infected in African green monkey... 38048696
SARS-CoV-2 EC50 = 11.4 nM 7.94 Antiviral activity against SARS CoV-2 infected in African green monkey VeroE6/TM... 37659195
SARS-CoV-2 EC50 = 20.3 nM 7.69 Antiviral activity against SARS-CoV-2 B.1.1.7 (Alpha) infected in African green ... 38048696
SARS-CoV-2 EC50 = 23.7 nM 7.62 Antiviral activity against SARS-CoV-2 P.3 (Theta) infected in African green monk... 38048696
SARS-CoV-2 EC50 = 33.0 nM 7.48 Antiviral activity against SARS-CoV-2 Omicron assessed as reduction of viral gro... 37229831
SARS-CoV-2 EC50 = 34.4 nM 7.46 Antiviral activity against SARS-CoV-2 B.1.617.1 (Kappa) infected in African gree... 38048696
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in Vero E6 cells 36475694

Literature References

PubMed DOI Target Context # Activities
38048696 10.1016/j.ejmech.2023.115979 SARS-CoV-2 4
36760740 10.1039/d2md00344a ADMET 3
38048696 10.1016/j.ejmech.2023.115979 ADMET 3
36475694 10.1021/acs.jmedchem.2c01716 Replicase polyprotein 1ab 1
36475694 10.1021/acs.jmedchem.2c01716 SARS-CoV-2 1
36760740 10.1039/d2md00344a Replicase polyprotein 1ab 1
36924946 10.1016/j.bmcl.2023.129238 Replicase polyprotein 1ab 1
37229831 10.1016/j.ejmech.2023.115503 SARS-CoV-2 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1
38762916 10.1016/j.ejmech.2024.116498 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine