Detailed information for compound 1733361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.768 | Formula: C20H23Cl3N2O2
  • H donors: 1 H acceptors: 1 LogP: 4.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](CN1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)COc1ccc(cc1)Cl
  • InChi: 1S/C20H23Cl3N2O2/c21-16-2-4-18(5-3-16)27-14-17(26)13-25-9-7-24(8-10-25)12-15-1-6-19(22)20(23)11-15/h1-6,11,17,26H,7-10,12-14H2/t17-/m1/s1
  • InChiKey: YJBMHZPKGPGZOZ-QGZVFWFLSA-N  

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
Schistosoma mansoni cell polarity protein 0.0065 0.0137 0.0137
Schistosoma mansoni microtubule-associated protein tau 0.1352 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.0346 0.0509
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Schistosoma mansoni acetylcholinesterase 0.0101 0.0419 0.0419
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0065 0.0137 0.0137
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.0419 0.0419
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0101 0.0419 0.0286
Echinococcus multilocularis para nitrobenzyl esterase 0.0101 0.0419 0.0286
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0346 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0101 0.0419 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Schistosoma mansoni septate junction protein 0.0065 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.0346 0.0509
Schistosoma mansoni notch 0.0065 0.0137 0.0137
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0346 0.0346
Onchocerca volvulus 0.0101 0.0419 1
Loa Loa (eye worm) hypothetical protein 0.06 0.424 1
Brugia malayi Carboxylesterase family protein 0.0101 0.0419 0.0688
Echinococcus multilocularis BC026374 protein (S09 family) 0.0101 0.0419 0.0286
Loa Loa (eye worm) carboxylesterase 0.06 0.424 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0101 0.0419 0.0419
Echinococcus multilocularis carboxylesterase 5A 0.06 0.424 0.416
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.0346 0.5
Brugia malayi hypothetical protein 0.0101 0.0419 0.0688
Schistosoma mansoni notch 0.0065 0.0137 0.0137
Schistosoma mansoni laminin gamma-3 chain 0.0065 0.0137 0.0137
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0.0419 0.5
Onchocerca volvulus 0.0101 0.0419 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.0346 0.0212
Schistosoma mansoni notch 0.0065 0.0137 0.0137
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.0346 0.7403
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.0346 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Brugia malayi Carboxylesterase family protein 0.06 0.424 1
Loa Loa (eye worm) hypothetical protein 0.06 0.424 1
Schistosoma mansoni slit 0.0065 0.0137 0.0137
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0101 0.0419 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0101 0.0419 1
Toxoplasma gondii EGF family domain-containing protein 0.0065 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Echinococcus granulosus acetylcholinesterase 0.06 0.424 0.416
Schistosoma mansoni notch 0.0065 0.0137 0.0137
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0346 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.0346 0.0212
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.0419 0.0419
Onchocerca volvulus 0.0101 0.0419 1
Brugia malayi Carboxylesterase family protein 0.0101 0.0419 0.0688
Echinococcus multilocularis acetylcholinesterase 0.06 0.424 0.416
Echinococcus granulosus BC026374 protein S09 family 0.0101 0.0419 0.0286
Mycobacterium ulcerans carboxylesterase, LipT 0.0101 0.0419 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0101 0.0419 0.0286
Brugia malayi Carboxylesterase family protein 0.0101 0.0419 0.0688
Loa Loa (eye worm) acetylcholinesterase 1 0.06 0.424 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0419 0.0688
Onchocerca volvulus 0.0101 0.0419 1
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Echinococcus granulosus neuroligin 0.0101 0.0419 0.0286
Echinococcus multilocularis neuroligin 0.0101 0.0419 0.0286
Schistosoma mansoni notch 0.0065 0.0137 0.0137
Schistosoma mansoni neuroligin 3 (S09 family) 0.0101 0.0419 0.0419
Giardia lamblia Kinase, PLK 0.0092 0.0346 1
Echinococcus granulosus acetylcholinesterase 0.06 0.424 0.416
Echinococcus granulosus carboxylesterase 5A 0.06 0.424 0.416
Trypanosoma brucei polo-like protein kinase 0.0092 0.0346 0.5
Echinococcus multilocularis microtubule associated protein 2 0.1352 1 1
Brugia malayi Carboxylesterase family protein 0.0101 0.0419 0.0688
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.0419 0.0419
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Schistosoma mansoni gliotactin 0.0101 0.0419 0.0419
Schistosoma mansoni hypothetical protein 0.0065 0.0137 0.0137
Brugia malayi Carboxylesterase family protein 0.06 0.424 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0.0419 0.5
Loa Loa (eye worm) carboxylesterase 0.0101 0.0419 0.0688
Loa Loa (eye worm) carboxylesterase 0.0101 0.0419 0.0688
Onchocerca volvulus 0.0101 0.0419 1
Echinococcus multilocularis acetylcholinesterase 0.06 0.424 0.416
Echinococcus granulosus para nitrobenzyl esterase 0.0101 0.0419 0.0286
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.06 0.424 0.424
Schistosoma mansoni notch 0.0065 0.0137 0.0137

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 48.61 % Inhibition of alpha-1G calcium channel in human HEK293 cells at 10 uM by whole-cell patch-clamp method ChEMBL. 23395659

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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