Detailed information for compound 303892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.271 | Formula: C16H22Cl2N3O2+
  • H donors: 2 H acceptors: 1 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC[N+]12CCC(CC1)C(C2)NC(=O)c1cc(Cl)c(cc1OC)N
  • InChi: 1S/C16H21Cl2N3O2/c1-23-15-7-13(19)12(18)6-11(15)16(22)20-14-8-21(9-17)4-2-10(14)3-5-21/h6-7,10,14H,2-5,8-9H2,1H3,(H2-,19,20,22)/p+1
  • InChiKey: FOJNFWQVURRVJH-UHFFFAOYSA-O  

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 multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1203 0.3755 0.8404
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1396 0.4404 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0192 0.0341 0.0774
Schistosoma mansoni immunophilin 0.1396 0.4404 1
Trichomonas vaginalis fk506-binding protein, putative 0.0192 0.0341 0.0774
Mycobacterium ulcerans hypothetical protein 0.0192 0.0341 0.0774
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0192 0.0341 0.0774
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1396 0.4404 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0192 0.0341 0.0774
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0192 0.0341 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0192 0.0341 0.0774
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1396 0.4404 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1396 0.4404 1
Onchocerca volvulus 0.0192 0.0341 1
Giardia lamblia Hypothetical protein 0.0192 0.0341 0.0774
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1396 0.4404 1
Mycobacterium ulcerans hydrolase/amidase 0.0268 0.0597 0.1357
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1396 0.4404 1
Trichomonas vaginalis fk506-binding protein, putative 0.1396 0.4404 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0192 0.0341 0.5
Brugia malayi hypothetical protein 0.0512 0.142 0.142
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0192 0.0341 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1396 0.4404 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0192 0.0341 0.0774
Schistosoma mansoni lipoxygenase 0.0228 0.0461 0.0296
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1203 0.3755 0.8404
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1396 0.4404 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0192 0.0341 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1396 0.4404 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0192 0.0341 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0192 0.0341 0.0341
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1396 0.4404 1
Onchocerca volvulus 0.0192 0.0341 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1396 0.4404 0.4404
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0192 0.0341 0.0341
Leishmania major peptidylprolyl isomerase-like protein 0.1396 0.4404 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1396 0.4404 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1396 0.4404 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1396 0.4404 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1396 0.4404 1
Loa Loa (eye worm) FKBP5 protein 0.1396 0.4404 1
Loa Loa (eye worm) hypothetical protein 0.1293 0.4056 0.921
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0192 0.0341 1
Trichomonas vaginalis fk506 binding protein, putative 0.0192 0.0341 0.0774
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1396 0.4404 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0192 0.0341 0.0774
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0192 0.0341 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0192 0.0341 0.0774
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1396 0.4404 0.4404
Loa Loa (eye worm) hypothetical protein 0.0192 0.0341 0.0774
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1396 0.4404 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1396 0.4404 1
Schistosoma mansoni immunophilin 0.1203 0.3755 0.8404
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1396 0.4404 1
Loa Loa (eye worm) hypothetical protein 0.1203 0.3755 0.8528
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0228 0.0461 0.0296
Leishmania major fk506-binding protein 1-like protein 0.1396 0.4404 1
Echinococcus multilocularis fk506 binding protein 0.1396 0.4404 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0192 0.0341 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0192 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0512 0.142 0.3225
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0192 0.0341 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.0341 0.0774
Schistosoma mansoni immunophilin 0.1396 0.4404 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1396 0.4404 1
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.0341 0.0774
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0228 0.0461 0.0296
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1396 0.4404 1
Trichomonas vaginalis immunophilin, putative 0.1396 0.4404 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1396 0.4404 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14.8 nM Binding affinity of the compound to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand ChEMBL. No reference
Ki (binding) = 20.1 nM Binding affinity of the compound to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand 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

No literature references available for this target.

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