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Compound Detail

CHEMBL5070941

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C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070941
Phase Preclinical
Structure Type MOL
InChI Key DMHYAQLYAFULCU-VXKWHMMOSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

467.0
MW (Da)
2.81
ALogP
3
HBA
4
HBD
103.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN4O3
MW 466.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.29

Activity Summary

EC50 7 meas. best 6.5
IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 7.7 7.7 19.8 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.5 5.9786 320.0 7
Unchecked
CHEMBL612545
 IC50 6.17 5.965 670.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.76 5.76 1720.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 19.8 nM 7.7 Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... 38232463
SARS-CoV-2 EC50 = 320.0 nM 6.5 Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... 34571172
SARS-CoV-2 EC50 = 460.0 nM 6.34 Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... 38232463
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... 38232463
Unchecked IC50 = 670.0 nM 6.17 Inhibition of SARS CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as... 34571172
SARS-CoV-2 EC50 = 1160.0 nM 5.94 Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... 38232463
SARS-CoV-2 EC50 = 1370.0 nM 5.86 Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... 34571172
Unchecked IC50 = 1720.0 nM 5.76 Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 ... 34571172
Replicase polyprotein 1ab IC50 = 1720.44 nM 5.76 Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-E... 38232463
SARS-CoV-2 EC50 = 2120.0 nM 5.67 Antiviral activity against SARS-CoV-2 860-J1 (Delta) infected in African green m... 38232463
SARS-CoV-2 EC50 = 5870.0 nM 5.23 Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... 38232463

Literature References

PubMed DOI Target Context # Activities
38232463 10.1016/j.ejmech.2024.116128 SARS-CoV-2 5
34571172 10.1016/j.ejmech.2021.113863 Unchecked 2
34571172 10.1016/j.ejmech.2021.113863 SARS-CoV-2 2
34571172 10.1016/j.ejmech.2021.113863 Vero 2
38232463 10.1016/j.ejmech.2024.116128 Vero 2
34571172 10.1016/j.ejmech.2021.113863 Spike glycoprotein 1
38232463 10.1016/j.ejmech.2024.116128 Replicase polyprotein 1ab 1
38232463 10.1016/j.ejmech.2024.116128 Procathepsin L 1
38232463 10.1016/j.ejmech.2024.116128 Human coronavirus 229E 1
38232463 10.1016/j.ejmech.2024.116128 Human coronavirus OC43 1

Data from ChEMBL 36 via Core Engine