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Compound Detail

CHEMBL4792750

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COC(=O)c1ccccc1NC(=O)Cc1cn(OC)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792750
Phase Preclinical
Structure Type MOL
InChI Key NGJMDRAYQMMCCB-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.67
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O4
MW 338.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

EC50 11 meas. best 6.02
IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 6.02 6.02 950.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.67 5.5213 2140.0 8
Influenza A virus H3N2
CHEMBL2366902
 EC50 5.59 5.59 2590.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 5.43 5.43 3700.0 1
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 950.0 nM 6.02 Antiviral activity against Herpes simplex viruses 1 32004936
Human immunodeficiency virus 1 EC50 = 2140.0 nM 5.67 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase L100I/K103... 32004936
Human immunodeficiency virus 1 EC50 = 2410.0 nM 5.62 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y181C muta... 32004936
Influenza A virus H3N2 EC50 = 2590.0 nM 5.59 Antiviral activity against Influenza A virus H3N2 (A/Hanfang/359/95) 32004936
Human immunodeficiency virus 1 EC50 = 3000.0 nM 5.52 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N muta... 32004936
Human immunodeficiency virus 1 EC50 = 3080.0 nM 5.51 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N/Y181... 32004936
Human immunodeficiency virus 1 EC50 = 3190.0 nM 5.5 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase G190A/K103... 32004936
Human immunodeficiency virus 1 EC50 = 3270.0 nM 5.49 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y188L muta... 32004936
Human immunodeficiency virus 1 EC50 = 3370.0 nM 5.47 Antiviral activity against VSVG/wild-type HIV-1 infected in human HEK 293T cells... 32004936
Coxsackievirus B3 EC50 = 3700.0 nM 5.43 Antiviral activity against Coxsackievirus B3 32004936
Human immunodeficiency virus 1 EC50 = 4070.0 nM 5.39 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase V108I/K103... 32004936
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity ... 32004936

Literature References

PubMed DOI Target Context # Activities
32004936 10.1016/j.ejmech.2020.112071 Unchecked 10
32004936 10.1016/j.ejmech.2020.112071 Human immunodeficiency virus 1 8
32004936 10.1016/j.ejmech.2020.112071 HEK-293T 2
32004936 10.1016/j.ejmech.2020.112071 Influenza A virus H3N2 1
32004936 10.1016/j.ejmech.2020.112071 Human alphaherpesvirus 1 1
32004936 10.1016/j.ejmech.2020.112071 Coxsackievirus B3 1

Data from ChEMBL 36 via Core Engine