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Compound Detail

CHEMBL5632811

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CC(C)Cn1c(C(=O)NCCCNC(=O)n2ccc(=O)[nH]c2=O)cc2cc(F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632811
Phase Preclinical
Structure Type MOL
InChI Key OOVRBUAVVTWZIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
1.66
ALogP
6
HBA
3
HBD
118.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN5O4
MW 429.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 570.0 nM 6.24 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