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Compound Detail

CHEMBL293984

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Nc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293984
Phase Preclinical
Structure Type MOL
InChI Key DVBVMVZJNSPCMP-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
4.89
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F4N3
MW 371.34
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.88

Activity Summary

EC50 8 meas. best 6.4
IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.55 6.55 280.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.4 5.77 400.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.28 6.28 530.0 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 = 280.0 nM 6.55 Inhibition of HIV1 NL4-3 reverse transcriptase 17663538
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 460.0 nM 6.34 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 530.0 nM 6.28 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against HIV1 with RT L100I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 3100.0 nM 5.51 Antiviral activity against HIV1 with RT K103N mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 3300.0 nM 5.48 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 9200.0 nM 5.04 Antiviral activity against HIV1 with RT Y181C 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