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Compound Detail

CHEMBL5093774

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CC(C)(C)c1ccc(N(C(=O)C#CCO)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093774
Phase Preclinical
Structure Type MOL
InChI Key YOMNBVUSJKAPIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.90
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O3
MW 447.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 850.0 nM 6.07 Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS as subs... 34995923

Literature References

PubMed DOI Target Context # Activities
34995923 10.1016/j.ejmech.2021.114046 Unchecked 2

Data from ChEMBL 36 via Core Engine