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Compound Detail

CHEMBL5190754

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CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190754
Phase Preclinical
Structure Type MOL
InChI Key AZMUHUYPUWGKJR-ULFGMLNVSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.9
MW (Da)
1.98
ALogP
4
HBA
4
HBD
123.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClF2N5O4
MW 497.93
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

EC50 6 meas. best 7.77
IC50 1 meas. best 7.55
Ki 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 7.77 7.215 17.1 6
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.55 7.55 28.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 6.65 6.65 224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 17.1 nM 7.77 Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... 37229831
Replicase polyprotein 1ab IC50 = 28.0 nM 7.55 Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... 36229406
SARS-CoV-2 EC50 = 35.6 nM 7.45 Antiviral activity against SARS CoV-2 omicron TY38-873 BA.1 variant infected in ... 36229406
SARS-CoV-2 EC50 = 48.7 nM 7.31 Antiviral activity against SARS CoV-2 delta TY11-927 infected in HEK293T cells t... 36229406
SARS-CoV-2 EC50 = 69.0 nM 7.16 Antiviral activity against SARS CoV-2 alpha QK002 infected in HEK293T cells tran... 36229406
SARS-CoV-2 EC50 = 126.0 nM 6.9 Antiviral activity against SARS CoV-2 omicron TY38-873 BA.2 variant infected in ... 36229406
SARS-CoV-2 EC50 = 198.0 nM 6.7 Antiviral activity against wild type SARS CoV-2 infected in HEK293T cells transf... 36229406
Replicase polyprotein 1ab Ki = 224.0 nM 6.65 Irreversible inhibition of recombinant full length SARS-CoV-2 3CLpro expressed i... 36229406

Literature References

PubMed DOI Target Context # Activities
36229406 10.1021/acs.jmedchem.2c01081 Replicase polyprotein 1ab 5
36229406 10.1021/acs.jmedchem.2c01081 SARS-CoV-2 5
36229406 10.1021/acs.jmedchem.2c01081 HEK-293T 1
37229831 10.1016/j.ejmech.2023.115503 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine