Detailed information for compound 1031386

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.37 | Formula: C23H26Cl2N2O4
  • H donors: 0 H acceptors: 1 LogP: 4.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1cncc1.Cl
  • InChi: 1S/C23H25ClN2O4.ClH/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,22H,10-11,14-16H2,1H3;1H/t22-,23+;/m1./s1
  • InChiKey: QMTJXKQKWCFUER-RFPXDPOKSA-N  


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
Brugia malayi hypothetical protein 0.0150451 0.0853097 0.597775
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Mycobacterium ulcerans transcriptional regulator 0.142543 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0228735 0.141471 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.00463496 0.0106256 0.0180732
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00538972 0.0160403 0.101671
Echinococcus multilocularis lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Brugia malayi Steroid receptor seven-up type 2 0.00538972 0.0160403 0.101671
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00538972 0.0160403 0.0850285
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00538972 0.0160403 0.101671
Brugia malayi nuclear receptor NHR-88 0.00538972 0.0160403 0.101671
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0228735 0.141471 0.0947025
Schistosoma mansoni rab6-interacting 0.0150451 0.0853097 0.145104
Schistosoma mansoni hypothetical protein 0.0150451 0.0853097 0.145104
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00538972 0.0160403 0.0272832
Brugia malayi Doublecortin family protein 0.0150451 0.0853097 0.597775
Loa Loa (eye worm) steroid hormone receptor 0.00538972 0.0160403 0.0850285
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00538972 0.0160403 0.0272832
Schistosoma mansoni lipoxygenase 0.0851036 0.587919 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.0150451 0.0853097 0.590323
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00538972 0.0160403 0.101671
Schistosoma mansoni retinoic acid receptor RXR 0.00538972 0.0160403 0.0272832
Echinococcus granulosus RUN 0.0150451 0.0853097 0.145104
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0228735 0.141471 0.0947025
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0125186 0.0671838 0.0163683
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0103549 0.0516611 0.356785
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00538972 0.0160403 0.0850285
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00538972 0.0160403 0.0272832
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0228735 0.141471 0.24063
Schistosoma mansoni steroid hormone receptor ad4bp 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis thyroid hormone receptor alpha 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) hypothetical protein 0.00463496 0.0106256 0.0455302
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00538972 0.0160403 0.0272832
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00538972 0.0160403 0.0272832
Brugia malayi nuclear hormone receptor 0.00538972 0.0160403 0.101671
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Mycobacterium ulcerans AcrR family transcriptional regulator 0.142543 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0228735 0.141471 0.0796377
Schistosoma mansoni coup transcription factor 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0228735 0.141471 0.0947025
Schistosoma mansoni polycystin 1-related 0.0150451 0.0853097 0.145104
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.142543 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Schistosoma mansoni loxhd1 0.0150451 0.0853097 0.145104
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0228735 0.141471 0.5
Toxoplasma gondii IMP dehydrogenas 0.0228735 0.141471 0.5
Brugia malayi GMP reductase 0.0103549 0.0516611 0.356785
Loa Loa (eye worm) doublecortin family protein 0.0150451 0.0853097 0.590323
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00538972 0.0160403 0.0850285
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00538972 0.0160403 0.0272832
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00538972 0.0160403 0.101671
Brugia malayi steroid hormone receptor 0.00538972 0.0160403 0.101671
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00538972 0.0160403 0.0272832
Brugia malayi ecdysteroid receptor 0.00538972 0.0160403 0.101671
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00538972 0.0160403 0.101671
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00538972 0.0160403 0.101671
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0228735 0.141471 0.24063
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00538972 0.0160403 0.101671
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00538972 0.0160403 0.101671
Echinococcus granulosus ecdysone induced protein 78C 0.00538972 0.0160403 0.0272832
Echinococcus granulosus lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0851036 0.587919 1
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.142543 1 1
Echinococcus granulosus Polycystic kidney disease protein 0.0150451 0.0853097 0.145104
Mycobacterium ulcerans TetR family transcriptional regulator 0.142543 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00538972 0.0160403 0.101671
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00463496 0.0106256 0.0180732
Schistosoma mansoni lipoxygenase 0.0580224 0.393635 0.669538
Echinococcus granulosus FTZ F1 alpha 0.00538972 0.0160403 0.0272832
Brugia malayi Metabotropic glutamate receptor precursor. 0.00376495 0.00438398 0.0181891
Loa Loa (eye worm) GMP reductase 0.0103549 0.0516611 0.344869
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Schistosoma mansoni rab6-interacting 0.0150451 0.0853097 0.145104
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Schistosoma mansoni nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Trypanosoma cruzi GMP reductase 0.0228735 0.141471 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00538972 0.0160403 0.0850285
Schistosoma mansoni RAR-like nuclear receptor 0.00538972 0.0160403 0.0272832
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00538972 0.0160403 0.0272832
Leishmania major guanosine monophosphate reductase 0.0228735 0.141471 0.5
Trypanosoma brucei GMP reductase 0.0228735 0.141471 0.5
Schistosoma mansoni thyroid hormone receptor 0.00538972 0.0160403 0.0272832
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00428096 0.0080859 0.0137534
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0103549 0.0516611 0.356785
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00538972 0.0160403 0.101671
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0228735 0.141471 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0228735 0.141471 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0150451 0.0853097 0.145104
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0851036 0.587919 1
Loa Loa (eye worm) hypothetical protein 0.0150451 0.0853097 0.590323
Brugia malayi photoreceptor-specific nuclear receptor 0.00538972 0.0160403 0.101671
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0228735 0.141471 0.24063
Echinococcus multilocularis FTZ F1 alpha 0.00538972 0.0160403 0.0272832
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00538972 0.0160403 0.0850285
Brugia malayi Nuclear hormone receptor-like 1 0.00538972 0.0160403 0.101671
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Loa Loa (eye worm) hypothetical protein 0.00538972 0.0160403 0.0850285
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Onchocerca volvulus 0.0150451 0.0853097 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00538972 0.0160403 0.0850285
Trypanosoma cruzi GMP reductase 0.0228735 0.141471 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00538972 0.0160403 0.101671
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00538972 0.0160403 0.0272832
Echinococcus multilocularis Polycystic kidney disease protein 0.0150451 0.0853097 0.145104
Schistosoma mansoni thyroid hormone receptor 0.00538972 0.0160403 0.0272832
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0228735 0.141471 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00538972 0.0160403 0.0272832
Brugia malayi hypothetical protein 0.0150451 0.0853097 0.597775
Loa Loa (eye worm) IMP dehydrogenase 1 0.0228735 0.141471 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0694541 0.475647 0.809035
Onchocerca volvulus Putative GMP reductase 0.0103549 0.0516611 0.514235
Echinococcus multilocularis ecdysone induced protein 78C 0.00538972 0.0160403 0.0272832
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00538972 0.0160403 0.0272832
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0228735 0.141471 0.5
Onchocerca volvulus 0.0150451 0.0853097 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00538972 0.0160403 0.0272832
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00538972 0.0160403 0.0272832
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00538972 0.0160403 0.101671
Echinococcus multilocularis RUN 0.0150451 0.0853097 0.145104

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.8 uM Antimalarial activity against Plasmodium falciparum ChEMBL. 16495054

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16495054

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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