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Compound Detail

CHEMBL5198073

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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)[C@H](F)Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198073
Phase Preclinical
Structure Type MOL
InChI Key OJAWCLYVQLEZJN-AXHNFQJDSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

510.0
MW (Da)
1.85
ALogP
5
HBA
4
HBD
132.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClFN5O5
MW 509.97
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.26

Activity Summary

EC50 10 meas. best 8.5
IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.5 8.5 3.2 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 8.3 8.3 5.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 8.06 7.2914 8.8 7
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.02 8.02 9.5 1
SARS-CoV
CHEMBL4303836
 EC50 7.19 7.19 64.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.18 nM 8.5 Antiviral activity against HCoV-OC43 infected in HEK293T cells transfected with ... 36229406
Middle East respiratory syndrome-related coronavirus EC50 = 5.01 nM 8.3 Antiviral activity against MERS-CoV EMC2012 infected in HEK293T cells transfecte... 36229406
SARS-CoV-2 EC50 = 8.79 nM 8.06 Antiviral activity against SARS CoV-2 delta TY11-927 infected in HEK293T cells t... 36229406
Replicase polyprotein 1ab IC50 = 9.5 nM 8.02 Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... 36229406
SARS-CoV-2 EC50 = 10.1 nM 8.0 Antiviral activity against SARS CoV-2 omicron TY38-873 BA.1 variant infected in ... 36229406
SARS-CoV-2 EC50 = 16.2 nM 7.79 Antiviral activity against SARS CoV-2 alpha QK002 infected in HEK293T cells tran... 36229406
SARS-CoV-2 EC50 = 18.3 nM 7.74 Antiviral activity against SARS CoV-2 omicron TY38-873 BA.2 variant infected in ... 36229406
SARS-CoV-2 EC50 = 24.4 nM 7.61 Antiviral activity against wild type SARS CoV-2 infected in HEK293T cells transf... 36229406
SARS-CoV EC50 = 64.4 nM 7.19 Antiviral activity against SARS CoV infected in HEK293T cells transfected with A... 36229406
SARS-CoV-2 EC50 = 69.7 nM 7.16 Antiviral activity against wild type SARS CoV-2 infected in Vero E6 cells transf... 36229406
SARS-CoV-2 EC50 = 20840.0 nM 4.68 Antiviral activity against wild type SARS CoV-2 infected in Vero E6 cells transf... 36229406

Literature References

PubMed DOI Target Context # Activities
36229406 10.1021/acs.jmedchem.2c01081 SARS-CoV-2 7
36229406 10.1021/acs.jmedchem.2c01081 ADMET 2
36229406 10.1021/acs.jmedchem.2c01081 Replicase polyprotein 1ab 1
36229406 10.1021/acs.jmedchem.2c01081 HEK-293T 1
36229406 10.1021/acs.jmedchem.2c01081 Vero C1008 1
36229406 10.1021/acs.jmedchem.2c01081 SARS-CoV 1
36229406 10.1021/acs.jmedchem.2c01081 Middle East respiratory syndrome-related coronavirus 1
36229406 10.1021/acs.jmedchem.2c01081 Unchecked 1

Data from ChEMBL 36 via Core Engine