Detailed information for compound 918541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.18 | Formula: C12H16IN3
  • H donors: 0 H acceptors: 0 LogP: 2.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cccc1/C=C/c1n(C)cc[n+]1C.[I-]
  • InChi: 1S/C12H16N3.HI/c1-13-8-4-5-11(13)6-7-12-14(2)9-10-15(12)3;/h4-10H,1-3H3;1H/q+1;/p-1
  • InChiKey: NLMFXDUVWZLFSE-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0174 0.2546 1
Brugia malayi Cytochrome P450 family protein 0.0042 0.043 0.1274
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0803 0.2553
Plasmodium vivax heat shock protein 86, putative 0.0047 0.0515 0.1074
Brugia malayi Cytochrome P450 family protein 0.0072 0.0913 0.2705
Brugia malayi Fli-1 protein 0.0226 0.3373 1
Mycobacterium ulcerans heat shock protein 90 0.0044 0.0469 0.0189
Trichomonas vaginalis heat shock protein, putative 0.004 0.0407 0.655
Plasmodium falciparum heat shock protein 90, putative 0.0178 0.2615 1
Echinococcus multilocularis heat shock protein 90 0.004 0.0407 0.0859
Echinococcus multilocularis heat shock protein 0.0047 0.0515 0.1323
Echinococcus granulosus heat shock protein 0.0047 0.0515 0.1323
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0031 0.0263 0.0244
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0042 0.043 0.0148
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.043 0.0355
Leishmania major cytochrome p450-like protein 0.0042 0.043 0.0172
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Brugia malayi heat shock protein 90 0.0047 0.0515 0.1527
Toxoplasma gondii cytochrome p450 superfamily protein 0.0033 0.0286 0.0098
Toxoplasma gondii Hsp90 domain-containing protein 0.0178 0.2615 1
Schistosoma mansoni hypothetical protein 0.0033 0.0286 0.0253
Schistosoma mansoni heat shock protein 0.0047 0.0515 0.0977
Leishmania major cytochrome p450-like protein 0.0033 0.0286 0.0024
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0074 0.0952 0.2822
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0803 0.1886
Brugia malayi Cytochrome P450 family protein 0.0033 0.0286 0.0847
Trypanosoma cruzi Heat shock protein 83, putative 0.0047 0.0515 0.0441
Brugia malayi Hsp90 protein 0.0031 0.0263 0.0779
Trypanosoma cruzi heat shock protein, putative 0.0031 0.0263 0.0186
Trypanosoma cruzi heat shock protein 90, putative 0.004 0.0407 0.0331
Toxoplasma gondii heat shock protein HSP90 0.0047 0.0515 0.1074
Echinococcus multilocularis 0.0033 0.0286 0.0343
Plasmodium falciparum endoplasmin, putative 0.0034 0.0309 0.045
Schistosoma mansoni endoplasmin 0.0047 0.0515 0.0977
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0033 0.0286 0.021
Brugia malayi Cytochrome P450 family protein 0.0042 0.043 0.1274
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0044 0.0469 0.5
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Echinococcus granulosus heat shock protein 90 0.004 0.0407 0.0859
Schistosoma mansoni ets-related 0.0226 0.3373 1
Echinococcus multilocularis heat shock protein 90 0.0047 0.0515 0.1323
Trichomonas vaginalis heat shock protein, putative 0.0044 0.0469 0.8533
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.064 1 1
Echinococcus granulosus heat shock protein 90 0.0047 0.0515 0.1323
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.064 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0206 0.061
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Loa Loa (eye worm) cytochrome P450 family protein 0.0072 0.0913 0.2705
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0803 0.1886
Brugia malayi RNA binding protein 0.0065 0.0803 0.2381
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.004 0.0407 0.0859
Loa Loa (eye worm) endoplasmin 0.0047 0.0515 0.1527
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.043 0.1274
Toxoplasma gondii heat shock protein 90, putative 0.0047 0.0515 0.1074
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Schistosoma mansoni gabp alpha 0.0074 0.0952 0.2356
Brugia malayi intermediate filament protein 0.0028 0.0206 0.061
Echinococcus granulosus GA binding protein alpha chain 0.0074 0.0952 0.319
Trypanosoma brucei heat shock protein 90, putative 0.0047 0.0515 0.0259
Trichomonas vaginalis heat shock protein, putative 0.0047 0.0515 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0044 0.0469 0.0189
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Loa Loa (eye worm) cytochrome P450 0.0033 0.0286 0.0847
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0206 0.061
Schistosoma mansoni endoplasmin 0.0047 0.0515 0.0977
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0031 0.0263 0.0244
Trichomonas vaginalis heat shock protein, putative 0.0034 0.0309 0.345
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.043 0.0355
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0044 0.0469 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0047 0.0515 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0206 0.061
Schistosoma mansoni heat shock protein 0.0031 0.0263 0.018
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Echinococcus granulosus tar DNA binding protein 0.0065 0.0803 0.2553
Trichomonas vaginalis heat shock protein, putative 0.0044 0.0469 0.8533
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0803 0.2381
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.064 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0803 0.2381
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.043 0.1274
Entamoeba histolytica heat shock protein 90, putative 0.0047 0.0515 1
Giardia lamblia Grp94/Hsp90 0.0044 0.0469 0.5748
Loa Loa (eye worm) heat shock protein 90 0.0047 0.0515 0.1527
Trichomonas vaginalis endoplasmin, putative 0.0034 0.0309 0.345
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.064 1 1
Plasmodium vivax heat shock protein, putative 0.0178 0.2615 1
Brugia malayi Ets-domain containing protein 0.0074 0.0952 0.2822
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0803 0.1886
Loa Loa (eye worm) heat shock protein 75 0.0031 0.0263 0.0779
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Leishmania major cytochrome p450-like protein 0.0033 0.0286 0.0024
Plasmodium falciparum heat shock protein 90 0.0047 0.0515 0.1305
Trypanosoma cruzi heat shock protein 85, putative 0.0047 0.0515 0.0441
Trypanosoma brucei Heat shock protein 83, putative 0.0047 0.0515 0.0259
Echinococcus multilocularis GA binding protein alpha chain 0.0074 0.0952 0.319
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0803 0.1886
Schistosoma mansoni heat shock protein 0.0047 0.0515 0.0977
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Trypanosoma brucei heat shock protein 90, putative 0.0047 0.0515 0.0259
Schistosoma mansoni cytochrome P450 0.0033 0.0286 0.0253
Schistosoma mansoni hypothetical protein 0.0174 0.2546 0.7387
Brugia malayi Endoplasmin precursor 0.0047 0.0515 0.1527
Trypanosoma cruzi heat shock protein 85, putative 0.0047 0.0515 0.0441
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Brugia malayi Ets-domain containing protein 0.0074 0.0952 0.2822
Brugia malayi TAR-binding protein 0.0065 0.0803 0.2381
Trypanosoma cruzi heat shock protein 90, putative 0.0047 0.0515 0.0441
Treponema pallidum heat shock protein 90 0.0044 0.0469 0.5
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Echinococcus multilocularis endoplasmin 0.0044 0.0469 0.1126
Trypanosoma brucei cytochrome P450, putative 0.0042 0.043 0.0172
Trypanosoma cruzi heat shock protein 85, putative 0.004 0.0407 0.0331
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0031 0.0263 1
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Loa Loa (eye worm) fli-1 protein 0.0226 0.3373 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0803 0.2381
Trypanosoma cruzi heat shock protein 85, putative 0.0047 0.0515 0.0441
Echinococcus granulosus cytochrome P450 2K1 0.0033 0.0286 0.0343
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.064 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0206 0.061
Loa Loa (eye worm) hypothetical protein 0.0027 0.0198 0.0586
Echinococcus multilocularis geminin 0.0174 0.2546 1
Plasmodium vivax endoplasmin, putative 0.0047 0.0515 0.1074
Loa Loa (eye worm) RNA binding protein 0.0065 0.0803 0.2381
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Loa Loa (eye worm) hypothetical protein 0.0064 0.078 0.2311
Loa Loa (eye worm) CYP4Cod1 0.0042 0.043 0.1274
Echinococcus granulosus endoplasmin 0.0044 0.0469 0.1126
Trypanosoma brucei heat shock protein, putative 0.0047 0.0515 0.0259
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0803 0.1886
Brugia malayi cytochrome P450 0.0033 0.0286 0.0847
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0044 0.0469 0.0212
Schistosoma mansoni hypothetical protein 0.0174 0.2546 0.7387
Entamoeba histolytica heat shock protein 90, putative 0.0047 0.0515 1
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259
Leishmania major heat shock protein 83-1 0.0047 0.0515 0.0259

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 4 Growth inhibition of human MCF7 cells after 3 days by MTT assay ChEMBL. 20488719

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

No literature references available for this target.

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