Detailed information for compound 1100496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.412 | Formula: C21H22N2O2
  • H donors: 2 H acceptors: 2 LogP: 4.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)c1[nH]c2ccc(cc2c(=O)c1C)N1CCCCC1
  • InChi: 1S/C21H22N2O2/c1-14-20(15-6-5-7-17(24)12-15)22-19-9-8-16(13-18(19)21(14)25)23-10-3-2-4-11-23/h5-9,12-13,24H,2-4,10-11H2,1H3,(H,22,25)
  • InChiKey: WNMCWOLEGMOIKD-UHFFFAOYSA-N  

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 kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460

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 microtubule-associated protein tau 0.0696 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0081 1
Echinococcus granulosus neuropeptide receptor A26 0.0467 0.6519 0.6519
Loa Loa (eye worm) inositol-1 0.0042 0.0081 0.0239
Echinococcus granulosus kinesin family 1 0.0247 0.3199 0.3199
Echinococcus multilocularis geminin 0.0171 0.2038 0.2038
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Echinococcus multilocularis kinesin family 1 0.0247 0.3199 0.3199
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0265 0.0781
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0081 0.0081
Schistosoma mansoni alpha-glucosidase 0.0141 0.1592 0.1592
Echinococcus multilocularis neuropeptide receptor A26 0.0467 0.6519 0.6519
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.1939 0.1939
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.0324 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.1939 0.5708
Echinococcus granulosus neuropeptide s receptor 0.0467 0.6519 0.6519
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0324 0.0324
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0081 0.0239
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0324 0.0324
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1273 0.3748
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2178 0.6412
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.2038 1
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0081 1
Schistosoma mansoni hypothetical protein 0.0215 0.2711 0.2711
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0081 0.0239
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Schistosoma mansoni hypothetical protein 0.0171 0.2038 0.2038
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.0324 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0081 0.2502
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1939 0.1939
Echinococcus multilocularis neuropeptide s receptor 0.0467 0.6519 0.6519
Schistosoma mansoni inositol monophosphatase 0.0042 0.0081 0.0081
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0081 1
Brugia malayi MH2 domain containing protein 0.012 0.1273 0.3748
Brugia malayi Inositol-1 0.0042 0.0081 0.0239
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0081 0.0081
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0261 0.3396 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0324 0.0955
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2178 0.6412
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.0324 0.0324
Schistosoma mansoni inositol monophosphatase 0.0042 0.0081 0.0081
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0081 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0015 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1273 0.3748
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0324 1
Echinococcus granulosus geminin 0.0171 0.2038 0.2038
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0081 1
Echinococcus multilocularis microtubule associated protein 2 0.0696 1 1
Schistosoma mansoni alpha-glucosidase 0.0141 0.1592 0.1592
Schistosoma mansoni hypothetical protein 0.0171 0.2038 0.2038
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0081 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0324 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2038 0.6002
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3396 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.1939 0.5708
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0081 0.0239
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1939 0.1939
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0261 0.3396 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.232 uM Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis ChEMBL. 21856161
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells after 48 hrs by SRB assay ChEMBL. 21856161
IC50 (functional) > 10 uM Cytotoxicity against human AGS cells after 48 hrs by SRB assay ChEMBL. 21856161

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21856161

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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