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Compound Detail

CHEMBL5092541

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Cc1cnc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(C(C)(C)C)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092541
Phase Preclinical
Structure Type MOL
InChI Key FCCXRGYVDXYUGM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
4.84
ALogP
4
HBA
1
HBD
75.2
PSA (Ų)
0.63
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 C25H33ClN4O2
MW 457.02
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 980.0 nM 6.01 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