Detailed information for compound 1670641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.192 | Formula: C10H22INO2
  • H donors: 0 H acceptors: 0 LogP: 1.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]1COC[C@H](O1)C[N+](C)(C)C.[I-]
  • InChi: 1S/C10H22NO2.HI/c1-5-9-7-12-8-10(13-9)6-11(2,3)4;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1/t9-,10+;/m0./s1
  • InChiKey: LEGDVZOKNFCETQ-BAUSSPIASA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264

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
Chlamydia trachomatis DNA gyrase subunit B 0.0357 0.6292 0.6292
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0127 0.1747 0.235
Entamoeba histolytica hypothetical protein 0.0042 0.0066 0.0378
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0035 0.0111
Loa Loa (eye worm) TOPoisomerase family member 0.0127 0.1747 0.1879
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0127 0.1747 0.5515
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0315 0.5455 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.1409 0.4447
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0035 0.0111
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0336 0.1061
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0127 0.1747 0.37
Plasmodium falciparum DNA gyrase subunit B 0.0544 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0127 0.1747 0.3202
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0156 0.0492
Echinococcus granulosus geminin 0.0199 0.3168 1
Schistosoma mansoni hypothetical protein 0.0199 0.3168 1
Giardia lamblia DNA topoisomerase II 0.011 0.1409 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0127 0.1747 0.37
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.0604 0.0649
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0066 0.0209
Brugia malayi Probable DNA topoisomerase II 0.0127 0.1747 0.235
Entamoeba histolytica hypothetical protein 0.0042 0.0066 0.0378
Loa Loa (eye worm) pax transcription factor protein 2 0.0278 0.4721 0.508
Loa Loa (eye worm) hypothetical protein 0.0088 0.0977 0.1051
Schistosoma mansoni hypothetical protein 0.0199 0.3168 1
Brugia malayi MH2 domain containing protein 0.0415 0.7434 1
Leishmania major DNA topoisomerase ii 0.0088 0.0977 0.1791
Entamoeba histolytica hypothetical protein 0.0042 0.0066 0.0378
Entamoeba histolytica hypothetical protein 0.0042 0.0066 0.0378
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0315 0.5455 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.1409 0.4447
Schistosoma mansoni lipoxygenase 0.0056 0.0336 0.1061
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0066 0.0209
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0066 0.0209
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0544 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0127 0.1747 0.5515
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0088 0.0977 0.1791
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0035 0.0111
Loa Loa (eye worm) hypothetical protein 0.0058 0.037 0.0399
Loa Loa (eye worm) hypothetical protein 0.0509 0.9295 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0187 0.2938 1
Leishmania major mitochondrial DNA topoisomerase II 0.0315 0.5455 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0088 0.0977 0.1791
Schistosoma mansoni jumonji domain containing protein 0.0087 0.0961 0.3034
Loa Loa (eye worm) MH2 domain-containing protein 0.0415 0.7434 0.7998
Entamoeba histolytica DNA topoisomerase II, putative 0.0127 0.1747 1
Onchocerca volvulus 0.0278 0.4721 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0127 0.1747 0.235
Brugia malayi Pax transcription factor protein 2 0.0278 0.4721 0.6351
Brugia malayi jmjC domain containing protein 0.0041 0.0035 0.0047
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0088 0.0977 0.1791
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0127 0.1747 0.37
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0156 0.0492
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0035 0.0111
Brugia malayi jmjC domain containing protein 0.011 0.1409 0.1895
Schistosoma mansoni DNA topoisomerase II 0.0127 0.1747 0.5515
Echinococcus multilocularis geminin 0.0199 0.3168 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0544 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0544 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0977 0.1051
Plasmodium vivax DNA topoisomerase II, putative 0.0127 0.1747 0.1747
Plasmodium falciparum DNA topoisomerase 2 0.0127 0.1747 0.1747
Schistosoma mansoni hypothetical protein 0.0042 0.0066 0.0209
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0315 0.5455 1
Loa Loa (eye worm) transcription factor SMAD2 0.0415 0.7434 0.7998
Trypanosoma cruzi DNA topoisomerase II, putative 0.0088 0.0977 0.1791
Trichomonas vaginalis DNA topoisomerase II, putative 0.0127 0.1747 1
Trypanosoma brucei DNA topoisomerase ii 0.0315 0.5455 1
Brugia malayi hypothetical protein 0.0042 0.0066 0.0089
Mycobacterium ulcerans DNA gyrase subunit B 0.0544 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0544 1 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0336 0.1061
Loa Loa (eye worm) hypothetical protein 0.0509 0.9295 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0035 0.0038

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.58 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22243489
Ki (binding) = 4.6 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22243489
Ki (binding) = 4.75 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22243489
Ki (binding) = 4.81 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22243489
Ki (binding) = 5.2 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22243489

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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