Detailed information for compound 253708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.368 | Formula: C20H28Cl2N4O2--
  • H donors: 0 H acceptors: 3 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C12CC3CC2C[C@@H](C1)C3)OCCN1CCN(CC1)c1ncccn1.[Cl-].[Cl-]
  • InChi: 1S/C20H28N4O2.2ClH/c25-18(20-13-15-10-16(14-20)12-17(20)11-15)26-9-8-23-4-6-24(7-5-23)19-21-2-1-3-22-19;;/h1-3,15-17H,4-14H2;2*1H/p-2/t15-,16?,17-,20?;;/m0../s1
  • InChiKey: ZTUYNXZIJABIJY-AMUUSJCOSA-L  


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 multilocularis Dipeptidyl peptidase 9 0.0154 0.0029 0.0029
Trypanosoma brucei prolyl endopeptidase 0.1466 1 1
Trypanosoma cruzi oligopeptidase b 0.0583 0.329 0.3271
Trypanosoma brucei prolyl oligopeptidase, putative 0.0583 0.329 0.3271
Echinococcus multilocularis acylamino acid releasing enzyme 0.0154 0.0029 0.0029
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0154 0.0029 0.0029
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0583 0.329 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1466 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.1466 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0154 0.0029 0.5
Plasmodium vivax hypothetical protein, conserved 0.0154 0.0029 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0154 0.0029 0.0029
Toxoplasma gondii prolyl endopeptidase 0.1466 1 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0154 0.0029 0.0029
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0154 0.0029 0.0029
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0583 0.329 0.3271
Echinococcus granulosus Dipeptidyl peptidase 9 0.0154 0.0029 0.0029
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0029 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0154 0.0029 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0154 0.0029 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0029 0.5
Trypanosoma brucei oligopeptidase b 0.0583 0.329 0.3271
Trypanosoma cruzi prolyl endopeptidase 0.1466 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0154 0.0029 0.0029
Plasmodium falciparum peptidase, putative 0.0154 0.0029 0.5
Echinococcus multilocularis prolyl endopeptidase 0.1466 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0154 0.0029 0.0029
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0154 0.0029 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1466 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0154 0.0029 0.0029
Loa Loa (eye worm) prolyl oligopeptidase 0.0154 0.0029 0.0029
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.1312 0.8832 1
Leishmania major oligopeptidase b 0.0583 0.329 0.3271
Loa Loa (eye worm) hypothetical protein 0.1466 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0583 0.329 0.5
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0583 0.329 0.3271
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0154 0.0029 0.0029
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1466 1 1
Echinococcus granulosus prolyl endopeptidase 0.1466 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0154 0.0029 0.0029
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0154 0.0029 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0029 0.5
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0583 0.329 0.3271
Giardia lamblia Alanyl dipeptidyl peptidase 0.0154 0.0029 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.0029 0.5
Trypanosoma cruzi oligopeptidase b 0.0583 0.329 0.3271
Entamoeba histolytica hypothetical protein, conserved 0.0154 0.0029 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0583 0.329 0.3271

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 47 % Inhibitory activity against Dopamine receptor D2 of rat limbic tissue at 1 uM ChEMBL. 10602693
Ki (functional) = 23 nM Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor ChEMBL. 10602693

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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