Detailed information for compound 1722071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 627.554 | Formula: C30H31FN3O9P
  • H donors: 3 H acceptors: 5 LogP: 3.2 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(NC(C(=O)OCc1ccccc1)(C)C)Oc1cccc2c1cccc2)n1cc(F)c(=O)[nH]c1=O
  • InChi: 1S/C30H31FN3O9P/c1-30(2,28(37)40-17-19-9-4-3-5-10-19)33-44(39,43-24-14-8-12-20-11-6-7-13-21(20)24)41-18-25-23(35)15-26(42-25)34-16-22(31)27(36)32-29(34)38/h3-14,16,23,25-26,35H,15,17-18H2,1-2H3,(H,33,39)(H,32,36,38)/t23-,25+,26+,44?/m0/s1
  • InChiKey: XGISVMOZDCDXSV-SDZJVLHCSA-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
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0262 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Schistosoma mansoni BC026374 protein (S09 family) 0.0262 0.1504 0.1504
Schistosoma mansoni gliotactin 0.0262 0.1504 0.1504
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.0063 0.0045
Echinococcus granulosus carboxylesterase 5A 0.1551 1 1
Loa Loa (eye worm) carboxylesterase 0.0262 0.1504 0.1467
Loa Loa (eye worm) hypothetical protein 0.1551 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0548 0.3387 0.3387
Brugia malayi Carboxylesterase family protein 0.1551 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0262 0.1504 0.1504
Giardia lamblia Alanyl dipeptidyl peptidase 0.0043 0.0063 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0105 0.0105
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.0063 0.0063
Onchocerca volvulus 0.0262 0.1504 0.4335
Echinococcus granulosus acetylcholinesterase 0.1551 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0262 0.1504 1
Schistosoma mansoni acetylcholinesterase 0.0262 0.1504 0.1504
Brugia malayi Carboxylesterase family protein 0.0262 0.1504 0.1488
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0043 0.0063 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0043 0.0063 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0184 0.099 0.0974
Loa Loa (eye worm) prolyl oligopeptidase 0.0548 0.3387 0.3358
Entamoeba histolytica hypothetical protein, conserved 0.0043 0.0063 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0548 0.3387 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0063 0.0019
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0063 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0548 0.3387 0.3387
Loa Loa (eye worm) hypothetical protein 0.1551 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Brugia malayi Carboxylesterase family protein 0.0262 0.1504 0.1488
Loa Loa (eye worm) carboxylesterase 0.1551 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Echinococcus granulosus para nitrobenzyl esterase 0.0262 0.1504 0.1504
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.0063 0.0063
Echinococcus granulosus BC026374 protein S09 family 0.0262 0.1504 0.1504
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0184 0.099 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1504 0.1504
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0043 0.0063 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0184 0.099 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0043 0.0063 0.0063
Loa Loa (eye worm) carboxylesterase 0.0262 0.1504 0.1467
Onchocerca volvulus 0.0262 0.1504 0.4335
Trichomonas vaginalis spcc417.12 protein, putative 0.0262 0.1504 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0043 0.0063 0.0063
Onchocerca volvulus 0.0262 0.1504 0.4335
Brugia malayi prolyl oligopeptidase family protein 0.0548 0.3387 0.3375
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0548 0.3387 0.3387
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0262 0.1504 0.1504
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0184 0.099 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.0063 0.5
Brugia malayi hypothetical protein 0.0141 0.0704 0.0687
Echinococcus multilocularis neuroligin 0.0262 0.1504 0.1504
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0184 0.099 0.099
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0141 0.0704 0.0664
Echinococcus multilocularis acetylcholinesterase 0.1551 1 1
Echinococcus granulosus acetylcholinesterase 0.1551 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.0063 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.0063 0.0045
Plasmodium falciparum peptidase, putative 0.0043 0.0063 0.5
Brugia malayi Carboxylesterase family protein 0.0262 0.1504 0.1488
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0062
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0184 0.099 0.099
Loa Loa (eye worm) hypothetical protein 0.0043 0.0063 0.0019
Loa Loa (eye worm) prolyl oligopeptidase 0.0043 0.0063 0.0019
Brugia malayi prolyl oligopeptidase family protein 0.0043 0.0063 0.0045
Brugia malayi hypothetical protein 0.0262 0.1504 0.1488
Echinococcus granulosus Dipeptidyl peptidase 9 0.0184 0.099 0.099
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0262 0.1504 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1551 1 1
Brugia malayi Carboxylesterase family protein 0.0262 0.1504 0.1488
Echinococcus multilocularis carboxylesterase 5A 0.1551 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0262 0.1504 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0063 0.0019
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0043 0.0063 0.5
Echinococcus multilocularis acetylcholinesterase 0.1551 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1504 0.1504
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0184 0.099 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0184 0.099 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Onchocerca volvulus 0.0262 0.1504 0.4335
Echinococcus multilocularis acylamino acid releasing enzyme 0.0043 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0262 0.1504 0.1467
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.0043 0.0025
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0184 0.099 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0043 0.0063 0.0063
Onchocerca volvulus 0.0262 0.1504 0.4335
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0262 0.1504 1
Echinococcus granulosus prolyl endopeptidase 0.0043 0.0063 0.0063
Entamoeba histolytica prolyl oligopeptidase family protein 0.0043 0.0063 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0262 0.1504 0.1504
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1551 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0043 0.0063 0.0063
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1504 0.1504
Echinococcus granulosus neuroligin 0.0262 0.1504 0.1504
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0262 0.1504 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0262 0.1504 0.1504

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.045 uM Cytostatic activity against Mycoplasma hyorhinis-infected mouse L1210 cells after 48 hrs by cell counting ChEMBL. 21892829
IC50 (functional) = 0.28 uM Cytostatic activity against human CEM cells expressing human ENT1 transporter after 72 hrs by cell counting in presence of NBMPR ChEMBL. 21892829

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21892829
Mus musculus ChEMBL23 21892829

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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