Detailed information for compound 1024748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.413 | Formula: C20H35Cl2N3O8
  • H donors: 3 H acceptors: 8 LogP: 7.58 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CC[C@H]2N(C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3N([C@H]3N[C@H]1CCC3)CCC2.O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O
  • InChi: 1S/C20H33N3.2ClHO4/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18;2*2-1(3,4)5/h14-19,21H,1-13H2;2*(H,2,3,4,5)/t14-,15-,16+,17-,18+,19+,20+;;/m0../s1
  • InChiKey: USMLHPLLENNHGX-DDRKMWEESA-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
Echinococcus multilocularis BC026374 protein (S09 family) 0.0049 0.1077 0.1077
Echinococcus multilocularis acetylcholinesterase 0.0288 1 1
Echinococcus granulosus transcription factor eb 0.0108 0.3299 0.3299
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Loa Loa (eye worm) carboxylesterase 0.0049 0.1077 0.1077
Trichomonas vaginalis spcc417.12 protein, putative 0.0049 0.1077 1
Echinococcus multilocularis lamin dm0 0.0027 0.0271 0.0271
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0644 0.0644
Echinococcus granulosus lamin 0.0027 0.0271 0.0271
Echinococcus granulosus lamin dm0 0.0027 0.0271 0.0271
Echinococcus granulosus neuroligin 0.0049 0.1077 0.1077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1077 0.1077
Schistosoma mansoni neuroligin 3 (S09 family) 0.0049 0.1077 0.1077
Onchocerca volvulus 0.0049 0.1077 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0049 0.1077 0.1077
Mycobacterium ulcerans carboxylesterase, LipT 0.0049 0.1077 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0253 0.0253
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0108 0.3299 0.3299
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.3673 0.3673
Plasmodium falciparum LCCL domain-containing protein 0.002 0 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.0644 0.0644
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.1077 1
Loa Loa (eye worm) carboxylesterase 0.0049 0.1077 0.1077
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.1077 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0644 0.0644
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0644 0.0644
Echinococcus multilocularis acetylcholinesterase 0.0288 1 1
Echinococcus granulosus carboxylesterase 5A 0.0288 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0644 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0049 0.1077 0.1077
Onchocerca volvulus 0.0049 0.1077 1
Onchocerca volvulus 0.0049 0.1077 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0049 0.1077 1
Echinococcus granulosus acetylcholinesterase 0.0288 1 1
Schistosoma mansoni lipoxygenase 0.0083 0.2346 0.2346
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0499 0.5
Loa Loa (eye worm) carboxylesterase 0.0288 1 1
Schistosoma mansoni lipoxygenase 0.0118 0.3673 0.3673
Brugia malayi Carboxylesterase family protein 0.0049 0.1077 0.1077
Brugia malayi Carboxylesterase family protein 0.0288 1 1
Brugia malayi Carboxylesterase family protein 0.0049 0.1077 0.1077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1077 0.1077
Loa Loa (eye worm) hypothetical protein 0.0027 0.0271 0.0271
Schistosoma mansoni acetylcholinesterase 0.0049 0.1077 0.1077
Loa Loa (eye worm) acetylcholinesterase 1 0.0288 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0644 0.5
Schistosoma mansoni lamin 0.0027 0.0271 0.0271
Schistosoma mansoni gliotactin 0.0049 0.1077 0.1077
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0644 0.5
Brugia malayi intermediate filament protein 0.0027 0.0271 0.0271
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.3673 0.3673
Loa Loa (eye worm) hypothetical protein 0.0108 0.328 0.328
Echinococcus multilocularis lamin 0.0027 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0271 0.0271
Echinococcus granulosus para nitrobenzyl esterase 0.0049 0.1077 0.1077
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0049 0.1077 0.1077
Echinococcus multilocularis musashi 0.0027 0.0271 0.0271
Echinococcus multilocularis transcription factor eb 0.0108 0.3299 0.3299
Echinococcus granulosus intermediate filament protein 0.0027 0.0271 0.0271
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0644 0.5
Onchocerca volvulus 0.0027 0.0271 0.2518
Schistosoma mansoni BC026374 protein (S09 family) 0.0049 0.1077 0.1077
Echinococcus multilocularis neuroligin 0.0049 0.1077 0.1077
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Schistosoma mansoni lamin 0.0027 0.0271 0.0271
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0288 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1077 0.1077
Mycobacterium tuberculosis Carboxylesterase LipT 0.0049 0.1077 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0108 0.328 0.328
Brugia malayi Carboxylesterase family protein 0.0049 0.1077 0.1077
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0644 0.5
Loa Loa (eye worm) inositol-1 0.0037 0.0644 0.0644
Schistosoma mansoni intermediate filament proteins 0.0027 0.0271 0.0271
Onchocerca volvulus 0.0027 0.0271 0.2518
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0271 0.0271
Onchocerca volvulus 0.0049 0.1077 1
Brugia malayi Inositol-1 0.0037 0.0644 0.0644
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Loa Loa (eye worm) hypothetical protein 0.0049 0.1077 0.1077
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0271 0.0271
Echinococcus granulosus acetylcholinesterase 0.0288 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0288 1 1
Brugia malayi hypothetical protein 0.0049 0.1077 0.1077
Onchocerca volvulus 0.0049 0.1077 1
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Brugia malayi Carboxylesterase family protein 0.0049 0.1077 0.1077
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0049 0.1077 0.1077
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0644 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0644 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 200 ug ml-1 Inhibition of HIV1 RT ChEMBL. 1710653

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.

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