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Compound Detail

CHEMBL1620799

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O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1620799
Phase Preclinical
Structure Type MOL
InChI Key JAMDQDFKKBOIRB-UHFFFAOYSA-O
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
3.08
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN3O4+
MW 436.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 6900.0 nM 5.16 Inhibition of SARS CoV-2 main protease 37944867

Literature References

PubMed DOI Target Context # Activities
37944867 10.1016/j.bmcl.2023.129547 Replicase polyprotein 1ab 2
37944867 10.1016/j.bmcl.2023.129547 Unchecked 1

Data from ChEMBL 36 via Core Engine