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Compound Detail

CHEMBL5081400

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CC(=O)C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081400
Phase Preclinical
Structure Type MOL
InChI Key VCMGUWZNFUILHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.49
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O3
MW 435.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5200.0 nM 5.28 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