Detailed information for compound 284617

Basic information

Technical information
  • TDR Targets ID: 284617
  • Name: 5-nitroisoquinoline
  • MW: 174.156 | Formula: C9H6N2O2
  • H donors: 0 H acceptors: 3 LogP: 1.93 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cccc2c1ccnc2
  • InChi: 1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
  • InChiKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 607-32-9
  • AI3-61887
  • EINECS 210-133-8
  • Isoquinoline, 5-nitro-
  • 130222_ALDRICH
  • ZINC00093213
  • NSC3017
  • ST5406602
  • Oprea1_032003
  • Maybridge1_001820
  • AC-907/25014228

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
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Trypanosoma cruzi heat shock protein 90, putative 0.015 0.0266 0.021
Toxoplasma gondii heat shock protein HSP90 0.0178 0.037 1
Echinococcus granulosus heat shock protein 90 0.015 0.0266 0.0248
Schistosoma mansoni heat shock protein 0.0178 0.037 0.5753
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0209 0.0487 0.0273
Trichomonas vaginalis endoplasmin, putative 0.0112 0.0123 0.2973
Echinococcus granulosus heat shock protein 0.0178 0.037 0.0822
Echinococcus multilocularis endoplasmin 0.0158 0.0295 0.041
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0158 0.0295 0.0076
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Treponema pallidum heat shock protein 90 0.0158 0.0295 0.5
Loa Loa (eye worm) matrixin family protein 0.0416 0.1257 0.106
Trichomonas vaginalis heat shock protein, putative 0.0158 0.0295 0.7866
Brugia malayi Hemopexin family protein 0.0244 0.0616 0.0404
Loa Loa (eye worm) matrix metalloproteinase 0.0172 0.0348 0.013
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.015 0.0266 0.0248
Schistosoma mansoni endoplasmin 0.0178 0.037 0.5753
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Trichomonas vaginalis heat shock protein, putative 0.015 0.0266 0.7027
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Onchocerca volvulus 0.0172 0.0348 0.1398
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Loa Loa (eye worm) matrixin family protein 0.0381 0.1129 0.0929
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Giardia lamblia Heat shock protein HSP 90-alpha 0.0178 0.037 1
Schistosoma mansoni endoplasmin 0.0178 0.037 0.5753
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Trypanosoma brucei heat shock protein 90, putative 0.0178 0.037 0.0153
Entamoeba histolytica heat shock protein 90, putative 0.0178 0.037 1
Brugia malayi Endoplasmin precursor 0.0178 0.037 0.0153
Plasmodium falciparum heat shock protein 90 0.0178 0.037 1
Echinococcus multilocularis heat shock protein 90 0.0178 0.037 0.0822
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Loa Loa (eye worm) hypothetical protein 0.0209 0.0487 0.0273
Trypanosoma brucei heat shock protein 90, putative 0.0178 0.037 0.0153
Leishmania major C-8 sterol isomerase-like protein 0.2759 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0178 0.037 0.0315
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Echinococcus granulosus endoplasmin 0.0158 0.0295 0.041
Onchocerca volvulus Matrix metalloproteinase homolog 0.0381 0.1129 1
Brugia malayi Matrixin family protein 0.0172 0.0348 0.013
Echinococcus multilocularis heat shock protein 90 0.015 0.0266 0.0248
Plasmodium vivax heat shock protein 86, putative 0.0178 0.037 1
Brugia malayi Matrixin family protein 0.0172 0.0348 0.013
Loa Loa (eye worm) hypothetical protein 0.141 0.4967 0.4854
Onchocerca volvulus 0.0244 0.0616 0.4349
Trichomonas vaginalis heat shock protein, putative 0.0158 0.0295 0.7866
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0625 0.2039 1
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0172 0.0348 0.5402
Plasmodium vivax heat shock protein 90, putative 0.0138 0.0221 0.5351
Onchocerca volvulus Matrilysin homolog 0.0172 0.0348 0.1398
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Echinococcus granulosus heat shock protein 90 0.0178 0.037 0.0822
Schistosoma mansoni heat shock protein 0.0178 0.037 0.5753
Plasmodium falciparum heat shock protein 90, putative 0.013 0.0191 0.4436
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0209 0.0487 1
Trypanosoma cruzi heat shock protein 85, putative 0.015 0.0266 0.021
Mycobacterium leprae PROBABLE HYDROLASE 0.0209 0.0487 1
Trypanosoma brucei Heat shock protein 83, putative 0.0178 0.037 0.0153
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Schistosoma mansoni hypothetical protein 0.0244 0.0616 0.9568
Echinococcus multilocularis heat shock protein 0.0178 0.037 0.0822
Plasmodium falciparum endoplasmin, putative 0.0112 0.0123 0.233
Trypanosoma cruzi Heat shock protein 83, putative 0.0178 0.037 0.0315
Mycobacterium ulcerans hydrolase 0.0209 0.0487 1
Trichomonas vaginalis heat shock protein, putative 0.0112 0.0123 0.2973
Trypanosoma cruzi heat shock protein, putative 0.0138 0.0221 0.0164
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Loa Loa (eye worm) hypothetical protein 0.0172 0.0348 0.013
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0625 0.2039 1
Toxoplasma gondii heat shock protein 75, putative 0.0138 0.0221 0.5351
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Loa Loa (eye worm) hypothetical protein 0.0172 0.0348 0.013
Loa Loa (eye worm) endoplasmin 0.0178 0.037 0.0153
Giardia lamblia Grp94/Hsp90 0.0158 0.0295 0.282
Trypanosoma brucei heat shock protein, putative 0.0178 0.037 0.0153
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Loa Loa (eye worm) hypothetical protein 0.0172 0.0348 0.013
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0251 0.0644 1
Trypanosoma cruzi heat shock protein 85, putative 0.0178 0.037 0.0315
Loa Loa (eye worm) heat shock protein 90 0.0178 0.037 0.0153
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Brugia malayi Matrixin family protein 0.0416 0.1257 0.106
Onchocerca volvulus Matrilysin homolog 0.0381 0.1129 1
Brugia malayi heat shock protein 90 0.0178 0.037 0.0153
Brugia malayi Matrixin family protein 0.0172 0.0348 0.013
Toxoplasma gondii heat shock protein 90, putative 0.0178 0.037 1
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Loa Loa (eye worm) hypothetical protein 0.2759 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2759 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0178 0.037 0.0315
Entamoeba histolytica heat shock protein 90, putative 0.0178 0.037 1
Schistosoma mansoni heat shock protein 0.0138 0.0221 0.3429
Trypanosoma cruzi heat shock protein 85, putative 0.0178 0.037 0.0315
Leishmania major heat shock protein 83-1 0.0178 0.037 0.0153
Plasmodium vivax endoplasmin, putative 0.0178 0.037 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0896 0.305 1
Brugia malayi Matrixin family protein 0.0172 0.0348 0.013
Trypanosoma brucei C-8 sterol isomerase, putative 0.2759 1 1
Trichomonas vaginalis heat shock protein, putative 0.0178 0.037 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -1.55 Mutagenic activity of the compound was tested in an Ames test on S. typhimurium TA98; Activity is log of revertants/nmol ChEMBL. 1995902
logP (ADMET) = 1.65 Partition coefficient (logP) ChEMBL. 1995902
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

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

1 literature reference was collected for this gene.

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