Detailed information for compound 1120133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.932 | Formula: C22H30ClNO2
  • H donors: 3 H acceptors: 2 LogP: 4.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1ccc(cc1)c1ccc(c(c1)Cl)CCC(CO)(CO)N
  • InChi: 1S/C22H30ClNO2/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-26/h6-11,14,25-26H,2-5,12-13,15-16,24H2,1H3
  • InChiKey: JNWOOPSZDGAJSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.5774 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0164 0.0285
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.5774 0.9965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.2586 0.7603
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.002 0.1301 0.35
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.2586 0.7603
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0008 0.0171 0.0171
Brugia malayi Smad1 0.0008 0.0139 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Schistosoma mansoni smad1 5 8 and 0.0008 0.0139 0.0239
Schistosoma mansoni smad1 5 8 and 0.0008 0.0139 0.0239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1568 0.4612
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0043 0.3401 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.3401 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0753 0.2215
Schistosoma mansoni Smad4 0.0008 0.0139 0.0239
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0139 0.0239
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0008 0.0171 0.0295
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.1774 0.5217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0099 0.029
Loa Loa (eye worm) TAR-binding protein 0.0061 0.5033 0.5033
Schistosoma mansoni ferritin 0.0008 0.0169 0.0292
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0008 0.0171 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1568 0.4612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1568 0.4612
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0169 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0014 0.0753 0.1803
Brugia malayi CXXC zinc finger family protein 0.0032 0.2424 0.2424
Echinococcus multilocularis expressed protein 0.0008 0.0169 0.0293
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0043 0.3401 1
Echinococcus multilocularis serine protein kinase ATM 0.0008 0.0171 0.0296
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0164 0.0284
Toxoplasma gondii target of rapamycin (TOR), putative 0.0032 0.238 0.3943
Schistosoma mansoni cpg binding protein 0.0034 0.2595 0.4479
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.5774 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.5033 0.5033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.209 0.6144
Schistosoma mansoni ferritin light chain 0.0008 0.0169 0.0292
Echinococcus multilocularis cpg binding protein 0.0034 0.2595 0.4495
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0043 0.3401 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0139 0.024
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0009 0.0257 0.0154
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.5774 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.3401 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.5033 0.8717
Loa Loa (eye worm) transcription factor SMAD2 0.0114 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Loa Loa (eye worm) hypothetical protein 0.0009 0.0229 0.0229
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0753 0.2215
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.1072 0.279
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0164 0.0285
Brugia malayi TAR-binding protein 0.0061 0.5033 0.5033
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5033 0.8686
Schistosoma mansoni smad 0.0008 0.0139 0.0239
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0169 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0336 0.0336
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0014 0.0753 0.1803
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0099 0.029
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0164 0.0285
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0014 0.0753 0.1803
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0139 0.024
Loa Loa (eye worm) MH2 domain-containing protein 0.0114 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Echinococcus multilocularis Smad4 0.0008 0.0139 0.024
Schistosoma mansoni apoferritin-2 0.0008 0.0169 0.0292
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0164 0.0285
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.5774 1
Echinococcus granulosus cpg binding protein 0.0034 0.2595 0.4495
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0014 0.0753 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.3401 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0014 0.0753 0.1305
Loa Loa (eye worm) RNA binding protein 0.0061 0.5033 0.5033
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.5774 0.9965
Brugia malayi MH2 domain containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Schistosoma mansoni smad1 5 8 and 0.0008 0.0139 0.0239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0753 0.2215
Brugia malayi MH1 domain containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Echinococcus granulosus ferritin 0.0008 0.0169 0.0293
Loa Loa (eye worm) hypothetical protein 0.0009 0.0257 0.0257
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5033 0.8686
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0008 0.0171 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.2586 0.7603
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1565 0.4602
Loa Loa (eye worm) phosphatidylinositol 3 0.0043 0.3401 0.3401
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0043 0.3401 0.5891
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0348 0.0602
Loa Loa (eye worm) Smad1 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0008 0.0171 0.0503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1568 0.4612
Onchocerca volvulus 0.0032 0.2424 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0014 0.0753 0.0753
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5033 0.8686
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0348 0.0602
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.2424 0.2424
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.2586 0.7603
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0014 0.0753 0.1305
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0139 0.024
Trichomonas vaginalis ferritin, putative 0.0008 0.0169 0.0497
Schistosoma mansoni cpg binding protein 0.0034 0.2595 0.4479
Schistosoma mansoni fkbp-rapamycin associated protein 0.0008 0.0171 0.0295
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5033 0.8686
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.1774 0.5217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.1798 0.5286
Schistosoma mansoni ferritin 0.0008 0.0169 0.0292
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.5774 1
Echinococcus granulosus smad 0.0008 0.0139 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0008 0.0171 0.0503
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.5774 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.1798 0.5286
Giardia lamblia GTOR 0.0043 0.3401 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.5113 0.8821
Brugia malayi MH1 domain containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.1798 0.5286
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0043 0.3401 0.587
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0043 0.3401 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0069 0.5794 1
Echinococcus granulosus serine protein kinase ATM 0.0008 0.0171 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0486 0.143
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.2586 0.7603
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Echinococcus granulosus Smad4 0.0008 0.0139 0.024
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0034 0.2589 0.7487
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.2819 0.8287
Schistosoma mansoni apoferritin-2 0.0008 0.0169 0.0292
Schistosoma mansoni cpg binding protein 0.0032 0.2424 0.4183
Loa Loa (eye worm) histone methyltransferase 0.001 0.0348 0.0348
Echinococcus granulosus tar DNA binding protein 0.0061 0.5033 0.8717
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0034 0.2589 0.3657
Trichomonas vaginalis helicase, putative 0.0007 0.0099 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1565 0.4602
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.1565 0.4602
Schistosoma mansoni ferritin 0.0008 0.0169 0.0292
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0043 0.3401 1
Echinococcus granulosus expressed protein 0.0008 0.0169 0.0293
Schistosoma mansoni tar DNA-binding protein 0.0061 0.5033 0.8686
Loa Loa (eye worm) hypothetical protein 0.0008 0.0171 0.0171
Brugia malayi MH2 domain containing protein 0.0008 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.2004 0.5891
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0099 0.029
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.5033 0.5033
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0043 0.3401 0.5274
Trypanosoma cruzi target of rapamycin kinase 3 0.0034 0.2589 0.7487
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.5774 1
Echinococcus multilocularis smad 0.0008 0.0139 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0753 0.2215
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0043 0.3401 0.3401
Brugia malayi RNA binding protein 0.0061 0.5033 0.5033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.238 0.6999
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0257 0.0756
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.5774 1
Schistosoma mansoni ferritin 0.0008 0.0169 0.0292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0753 0.2215
Trichomonas vaginalis PIKK family atypical protein kinase 0.0008 0.0171 0.0503
Echinococcus multilocularis ferritin 0.0008 0.0169 0.0293
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0043 0.3401 1
Schistosoma mansoni ferritin light chain 0.0008 0.0169 0.0292
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0014 0.0753 0.0753
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0139 0.024
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0169 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0043 0.3401 0.5891
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0099 0.029
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0008 0.0171 0.0171
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0043 0.3401 0.5274
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0014 0.0753 0.13

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.11 mg kg-1 Immunomodulatory activity in ip dosed BALB/c mouse assessed as reduction in lymphocyte using FITC-conjugated hamster antimouse CD3e antibody by flow cytometry ChEMBL. 20337461

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.