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Compound Detail

CHEMBL4871246

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Cc1cc2ncc(-c3ccc(OC(C)(C)C)cc3)n2cc1-c1ccc(OC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871246
Phase Preclinical
Structure Type MOL
InChI Key TWUXCBSMDFLDBC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
6.94
ALogP
4
HBA
0
HBD
35.8
PSA (Ų)
0.35
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 C27H30N2O2
MW 414.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

EC50 4 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Machupo mammarenavirus
CHEMBL4888477
 EC50 9.77 9.77 0.2 1
Junin virus
CHEMBL4523072
 EC50 9.52 9.37 0.3 2
Lassa virus
CHEMBL615051
 EC50 9.17 9.17 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Machupo mammarenavirus EC50 = 0.17 nM 9.77 Antiviral activity against pseudotyped Machupo virus 33965007
Junin virus EC50 = 0.3 nM 9.52 Antiviral activity against pseudotyped Junin virus 33965007
Junin virus EC50 = 0.6 nM 9.22 Antiviral activity against Junin virus by virus yield reduction assay 33965007
Lassa virus EC50 = 0.68 nM 9.17 Antiviral activity against pseudotyped Lassa mammarenavirus 33965007

Literature References

PubMed DOI Target Context # Activities
33965007 10.1016/j.bmcl.2021.127983 ADMET 9
33965007 10.1016/j.bmcl.2021.127983 Lassa virus 5
33965007 10.1016/j.bmcl.2021.127983 Junin virus 3
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 2C19 1
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 2D6 1
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 2B6 1
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 2C9 1
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 3A4 1
33965007 10.1016/j.bmcl.2021.127983 Cytochrome P450 1A2 1
33965007 10.1016/j.bmcl.2021.127983 Machupo mammarenavirus 1
33965007 10.1016/j.bmcl.2021.127983 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine