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Compound Detail

CHEMBL61352

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

Basic Information

ChEMBL ID CHEMBL61352
Phase Preclinical
Structure Type MOL
InChI Key HHDJQBCGFBYCBT-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.2
MW (Da)
6.07
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11BrF4N2
MW 435.22
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

EC50 7 meas. best 6.43
IC50 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.43 6.43 370.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.43 5.8017 370.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.79 5.79 1610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 370.0 nM 6.43 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 370.0 nM 6.43 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against wild type HIV1 NL4-3 by cytopathic cell killing assay 17663538
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 Antiviral activity against HIV1 with RT L100I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1610.0 nM 5.79 Inhibition of HIV1 NL4-3 reverse transcriptase 17663538
Human immunodeficiency virus 1 EC50 = 3700.0 nM 5.43 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 4200.0 nM 5.38 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus 1 EC50 = 10700.0 nM 4.97 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
17663538 10.1021/jm060103d Human immunodeficiency virus type 1 reverse transcriptase 2
12723956 10.1021/jm020271f Human immunodeficiency virus type 1 reverse transcriptase 1
17663538 10.1021/jm060103d CCRF-CEM 1

Data from ChEMBL 36 via Core Engine