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Compound Detail

CHEMBL3605590

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CC(C)(C)c1ccc(N(Cc2cccnc2)C(=O)c2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605590
Phase Preclinical
Structure Type MOL
InChI Key ILNVJUTXZXQYSR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.95
ALogP
3
HBA
1
HBD
61.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 68000.0 nM 4.17 Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... 26190463

Literature References

PubMed DOI Target Context # Activities
26190463 10.1016/j.bmc.2015.06.039 Unchecked 3

Data from ChEMBL 36 via Core Engine