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Compound Detail

CHEMBL5086814

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

Basic Information

ChEMBL ID CHEMBL5086814
Phase Preclinical
Structure Type MOL
InChI Key UKOJDZXDZUWMFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
4.82
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.71
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 C26H32N4O2
MW 432.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7000.0 nM 5.16 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