Detailed information for compound 82183

Basic information

Technical information
  • TDR Targets ID: 82183
  • Name: 2-amino-6-(2,5-dichlorophenyl)sulfonylbenzoni trile
  • MW: 327.186 | Formula: C13H8Cl2N2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1cc(Cl)ccc1Cl
  • InChi: 1S/C13H8Cl2N2O2S/c14-8-4-5-10(15)13(6-8)20(18,19)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
  • InChiKey: CJONEASJFMEVCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-6-(2,5-dichlorophenyl)sulfonyl-benzonitrile
  • 2-azanyl-6-(2,5-dichlorophenyl)sulfonyl-benzenecarbonitrile
  • AIDS108471
  • 2-Amino-6-arylthiobenzonitrile deriv. 3t
  • 6-Amino-2-[(2,5-dichlorophenyl)sulfonyl]benzenecarbonitrile
  • AIDS-108471

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum plasmepsin IV 0.0454 0.2816 1
Onchocerca volvulus 0.012 0 0.5
Onchocerca volvulus 0.012 0 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0462 0.2882 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0245 0.1054 0.3658
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0121 0.0004 0.0013
Plasmodium falciparum plasmepsin II 0.0454 0.2816 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0245 0.1054 0.1054
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0454 0.2816 0.2816
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0454 0.2816 0.9753
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 0.0235 0.0235
Plasmodium vivax aspartyl proteinase, putative 0.0454 0.2816 1
Toxoplasma gondii aspartyl protease ASP1 0.0454 0.2816 1
Loa Loa (eye worm) acetyltransferase 0.0148 0.0235 0.0814
Schistosoma mansoni cathepsin D (A01 family) 0.1305 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0124 0.0035 0.012
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0454 0.2816 1
Trypanosoma brucei RNA helicase, putative 0.0267 0.1236 0.5
Loa Loa (eye worm) hypothetical protein 0.0245 0.1054 0.3658
Schistosoma mansoni peptidylglycine monooxygenase 0.0245 0.1054 0.1054
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0462 0.2882 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0462 0.2882 1
Plasmodium falciparum plasmepsin VI 0.0454 0.2816 1
Schistosoma mansoni hypothetical protein 0.0267 0.1236 0.1236
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0454 0.2816 0.975
Plasmodium vivax plasmepsin IV, putative 0.0454 0.2816 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0454 0.2816 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0454 0.2816 0.9771
Brugia malayi acetyltransferase, GNAT family protein 0.0148 0.0235 0.0814
Plasmodium falciparum plasmepsin I 0.0454 0.2816 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0462 0.2882 0.2882
Loa Loa (eye worm) hypothetical protein 0.0462 0.2882 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0528 0.3443 0.3443
Loa Loa (eye worm) hypothetical protein 0.0454 0.2816 0.9771

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.3 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.3 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
IC50 (binding) = -6.52 Inhibitory concentration against Reverse transcriptase ChEMBL. 15916427
IC50 (binding) = 3.523 Inhibition of HIV1 reverse transcriptase ChEMBL. 19054595
IC50 (binding) = 6.52 Inhibition of HIV-1 reverse transcriptase ChEMBL. No reference
IC50 (functional) = 0.3 uM Antiviral activity against HIV-1 infected human MT-4 cells. ChEMBL. 11384233
IC50 (binding) = 0.3 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 11384233
IC50 (binding) = 0.3 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 11384233
IC50 (functional) > 200 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233
IC50 (functional) > 200 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233
Log IC50 (functional) = 3.52 Inhibition of HIV1 replication ChEMBL. 18053727
Log IC50 (binding) = 6.52 Inhibitory concentration against Reverse transcriptase ChEMBL. 15916427

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

4 literature references were collected for this gene.

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