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Compound Detail

CHEMBL57770

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[N-]=[N+]=NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57770
Phase Preclinical
Structure Type MOL
InChI Key CRIGPQWXFGQMSD-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
6.12
ALogP
3
HBA
0
HBD
66.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13F4N5
MW 411.36
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

EC50 10 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.58 6.7611 26.0 9
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 26.0 nM 7.58 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 45.0 nM 7.35 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 45.0 nM 7.35 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus 1 EC50 = 45.0 nM 7.35 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against HIV1 with RT L100I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 280.0 nM 6.55 Antiviral activity against HIV1 with RT Y181C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 600.0 nM 6.22 Antiviral activity against HIV1 with RT K101E mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 610.0 nM 6.21 Antiviral activity against HIV1 with RT V106A mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 1480.0 nM 5.83 Antiviral activity against HIV1 with RT K103N 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 CCRF-CEM 1
17663538 10.1021/jm060103d Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine