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Compound Detail

CHEMBL293961

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Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293961
Phase Preclinical
Structure Type MOL
InChI Key JIYRSPUMGRIYBL-UHFFFAOYSA-N
2
Targets
26
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
5.62
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.43
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 C21H14F4N2
MW 370.35
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

EC50 24 meas. best 7.0
IC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.0 5.898 100.0 15
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.52 5.6825 300.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 100.0 nM 7.0 Cross Resistance (antiviral activity) with 4xAZT (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 100.0 nM 7.0 Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcri... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 200.0 nM 6.7 Cross Resistance (antiviral activity) with 4xAZT/L100I (Non nucleoside reverse t... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 300.0 nM 6.52 Cross Resistance (antiviral activity) with L100I (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Antiviral activity against HIV1 with RT L100I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 440.0 nM 6.36 Inhibition of HIV-1 reverse transcriptase. 12723956
Human immunodeficiency virus 1 EC50 = 440.0 nM 6.36 Antiviral activity against HIV1 infected CEM cells 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 500.0 nM 6.3 Cross Resistance (antiviral activity) with NL4-3(WT) NNRTI (Non nucleoside rever... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 500.0 nM 6.3 Cross Resistance (antiviral activity) with V179D (Non nucleoside reverse transcr... 9435891
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 type 1 reverse transcriptase EC50 = 1400.0 nM 5.85 Cross Resistance (antiviral activity) with A98G (Non nucleoside reverse transcri... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2300.0 nM 5.64 Cross Resistance (antiviral activity) with Y188C (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus 1 EC50 = 2300.0 nM 5.64 Antiviral activity against HIV1 with RT Y188C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2800.0 nM 5.55 Cross Resistance (antiviral activity) with V108I (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus 1 EC50 = 2800.0 nM 5.55 Antiviral activity against HIV1 with RT V108I mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 3500.0 nM 5.46 Cross Resistance (antiviral activity) with 4xAZT/Y181C (Non nucleoside reverse t... 9435891
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 6000.0 nM 5.22 Cross Resistance (antiviral activity) with Y181C (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus 1 EC50 = 6000.0 nM 5.22 Antiviral activity against HIV1 with RT Y181C mutation by cytopathic cell killin... 17663538
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 8100.0 nM 5.09 Cross Resistance (antiviral activity) with K103N (Non nucleoside reverse transcr... 9435891
Human immunodeficiency virus 1 EC50 = 8100.0 nM 5.09 Antiviral activity against HIV1 with RT K103N mutation by cytopathic cell killin... 17663538

Literature References

PubMed DOI Target Context # Activities
9435891 10.1021/jm970096g Human immunodeficiency virus type 1 reverse transcriptase 16
17663538 10.1021/jm060103d Human immunodeficiency virus 1 9
17663538 10.1021/jm060103d Human immunodeficiency virus type 1 reverse transcriptase 2
9435891 10.1021/jm970096g CEM-SS 1
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