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Compound Detail

CHEMBL294004

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Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(CCl)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294004
Phase Preclinical
Structure Type MOL
InChI Key PENUREVAVQXFHC-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
6.05
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.30
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 C21H13ClF4N2
MW 404.79
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

EC50 10 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.1 6.26 80.0 9
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 type 1 reverse transcriptase EC50 = 160.0 nM 6.8 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 160.0 nM 6.8 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 180.0 nM 6.75 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus 1 EC50 = 210.0 nM 6.68 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 460.0 nM 6.34 Antiviral activity against HIV1 with RT K101E mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 570.0 nM 6.24 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 2380.0 nM 5.62 Antiviral activity against HIV1 with RT Y181C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 3340.0 nM 5.48 Antiviral activity against HIV1 with RT K103N mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 4700.0 nM 5.33 Antiviral activity against HIV1 with RT V106A 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