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Compound Detail

CHEMBL5631290

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Cc1cn(C(=O)NCCCNC(=O)c2cc3cc(Cl)ccc3n2CC(C)C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631290
Phase Preclinical
Structure Type MOL
InChI Key WHLDMAGXWSFPMC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
2.49
ALogP
6
HBA
3
HBD
118.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN5O4
MW 459.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 1300.0 nM 5.89 Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main prot... 37633203

Literature References

PubMed DOI Target Context # Activities
37633203 10.1016/j.ejmech.2023.115720 Replicase polyprotein 1ab 1
37633203 10.1016/j.ejmech.2023.115720 Calu-3 1

Data from ChEMBL 36 via Core Engine