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Compound Detail

CHEMBL5590149

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CC(C)(C)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590149
Phase Preclinical
Structure Type MOL
InChI Key RGMDNNAIECHXNR-KBCNZALWSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

562.9
MW (Da)
2.30
ALogP
5
HBA
3
HBD
131.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34Cl3N5O4
MW 562.93
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 0.30

Activity Summary

EC50 7 meas. best 6.57
Ki 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 8.96 8.96 1.1 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.57 5.9671 270.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 1.1 nM 8.96 Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expresse... 38335815
SARS-CoV-2 EC50 = 270.0 nM 6.57 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 38335815
SARS-CoV-2 EC50 = 600.0 nM 6.22 Antiviral activity against SARS-CoV-2 Delta K1734 variant infected in African gr... 38335815
SARS-CoV-2 EC50 = 700.0 nM 6.16 Antiviral activity against SARS-CoV-2 Wuhan 5-2N variant infected in African gre... 38335815
SARS-CoV-2 EC50 = 800.0 nM 6.1 Antiviral activity against SARS-CoV-2 Alpha QK002 variant infected in African gr... 38335815
SARS-CoV-2 EC50 = 2000.0 nM 5.7 Antiviral activity against SARS-CoV-2 Gamma TY7 variant infected in African gree... 38335815
SARS-CoV-2 EC50 = 2400.0 nM 5.62 Antiviral activity against SARS-CoV-2 Beta TY8 variant infected in African green... 38335815
SARS-CoV-2 EC50 = 4000.0 nM 5.4 Antiviral activity against SARS-CoV-2 Omicron 929 variant infected in African gr... 38335815

Literature References

PubMed DOI Target Context # Activities
38335815 10.1016/j.ejmech.2024.116132 SARS-CoV-2 8
38335815 10.1016/j.ejmech.2024.116132 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine