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Compound Detail

CHEMBL58494

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CC(=O)N(C)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58494
Phase Preclinical
Structure Type MOL
InChI Key LMRDHVZYHUDQGW-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
5.29
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.42
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 C23H17F4N3O
MW 427.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

EC50 8 meas. best 7.7
IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 6.72 20.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.4 7.4 40.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 40.0 nM 7.4 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 with RT V106A mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 320.0 nM 6.5 Inhibition of HIV1 NL4-3 reverse transcriptase 17663538
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against HIV1 with RT Y181C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 540.0 nM 6.27 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 640.0 nM 6.19 Antiviral activity against HIV1 with RT K101E mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 1660.0 nM 5.78 Antiviral activity against HIV1 with RT L100I 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