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Compound Detail

CHEMBL59448

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NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59448
Phase Preclinical
Structure Type MOL
InChI Key CYWIXOJNNLFDHI-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.77
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F4N3
MW 385.36
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

EC50 8 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.43 5.6571 37.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 37.0 nM 7.43 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1360.0 nM 5.87 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 1360.0 nM 5.87 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 1490.0 nM 5.83 Antiviral activity against HIV1 with RT K101E mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 2510.0 nM 5.6 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 9230.0 nM 5.04 Antiviral activity against HIV1 with RT V106A mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 11600.0 nM 4.94 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 12800.0 nM 4.89 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 CCRF-CEM 1
17663538 10.1021/jm060103d Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine