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Compound Detail

CHEMBL4856859

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CC(C)Oc1ccc(-c2ccc3ncc(-c4ccc(OC(C)(C)C)cc4)n3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856859
Phase Preclinical
Structure Type MOL
InChI Key DMFIQDLSZGCTCA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
6.63
ALogP
4
HBA
0
HBD
35.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O2
MW 400.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

EC50 4 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Junin virus
CHEMBL4523072
 EC50 10.22 10.22 0.1 1
Machupo mammarenavirus
CHEMBL4888477
 EC50 9.96 9.96 0.1 1
Lassa virus
CHEMBL615051
 EC50 9.4 9.4 0.4 1
Vesicular stomatitis virus
CHEMBL613739
 EC50 5.32 5.32 4840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Junin virus EC50 = 0.06 nM 10.22 Antiviral activity against pseudotyped Junin virus 33965007
Machupo mammarenavirus EC50 = 0.11 nM 9.96 Antiviral activity against pseudotyped Machupo virus 33965007
Lassa virus EC50 = 0.4 nM 9.4 Antiviral activity against pseudotyped Lassa mammarenavirus 33965007
Vesicular stomatitis virus EC50 = 4840.0 nM 5.32 Antiviral activity against pseudotyped Vesicular stomatitis virus 33965007

Literature References

PubMed DOI Target Context # Activities
33965007 10.1016/j.bmcl.2021.127983 ADMET 4
33965007 10.1016/j.bmcl.2021.127983 Lassa virus 1
33965007 10.1016/j.bmcl.2021.127983 Machupo mammarenavirus 1
33965007 10.1016/j.bmcl.2021.127983 Junin virus 1
33965007 10.1016/j.bmcl.2021.127983 Vesicular stomatitis virus 1
33965007 10.1016/j.bmcl.2021.127983 Vero 1
33965007 10.1016/j.bmcl.2021.127983 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine