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Compound Detail

CHEMBL292923

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COc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292923
Phase Preclinical
Structure Type MOL
InChI Key YEFVOKDOLXVJEU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
5.32
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F4N2O
MW 386.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.89

Activity Summary

EC50 7 meas. best 7.22
IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.14 8.14 7.3 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.22 6.4867 60.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7.3 nM 8.14 Inhibition of HIV1 NL4-3 reverse transcriptase 17663538
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 80.0 nM 7.1 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 160.0 nM 6.8 Antiviral activity against HIV1 with RT L100I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 260.0 nM 6.58 Antiviral activity against HIV1 with RT Y181C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 2820.0 nM 5.55 Antiviral activity against HIV1 with RT K101E mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 2820.0 nM 5.55 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538

Literature References

PubMed DOI Target Context # Activities
17663538 10.1021/jm060103d Human immunodeficiency virus 1 9
12723956 10.1021/jm020271f Human immunodeficiency virus type 1 reverse transcriptase 1
17663538 10.1021/jm060103d Human immunodeficiency virus type 1 reverse transcriptase 1
17663538 10.1021/jm060103d CCRF-CEM 1

Data from ChEMBL 36 via Core Engine