Detailed information for compound 1507344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.597 | Formula: C25H28NO5PS2
  • H donors: 1 H acceptors: 2 LogP: 6.39 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(P(=O)(Oc1ccc(cc1)SC)Oc1ccc(cc1)SC)NC(=O)OCc1ccccc1
  • InChi: 1S/C25H28NO5PS2/c1-4-24(26-25(27)29-18-19-8-6-5-7-9-19)32(28,30-20-10-14-22(33-2)15-11-20)31-21-12-16-23(34-3)17-13-21/h5-17,24H,4,18H2,1-3H3,(H,26,27)
  • InChiKey: NDNVVCSBFSHJDF-UHFFFAOYSA-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
Onchocerca volvulus 0.0482 0.057 1
Echinococcus granulosus acetylcholinesterase 0.285 0.4092 0.4092
Brugia malayi Carboxylesterase family protein 0.285 0.4092 1
Echinococcus multilocularis acetylcholinesterase 0.285 0.4092 0.4092
Schistosoma mansoni BC026374 protein (S09 family) 0.0482 0.057 0.1394
Loa Loa (eye worm) prolyl oligopeptidase 0.017 0.0108 0.0263
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0482 0.057 0.057
Brugia malayi Carboxylesterase family protein 0.0482 0.057 0.1394
Echinococcus multilocularis para nitrobenzyl esterase 0.0482 0.057 0.057
Brugia malayi hypothetical protein 0.0482 0.057 0.1394
Brugia malayi ERG2 and Sigma1 receptor like protein 0.2383 0.3397 0.8301
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0482 0.057 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0482 0.057 0.1394
Onchocerca volvulus 0.0482 0.057 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.285 0.4092 1
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Mycobacterium tuberculosis Carboxylesterase LipT 0.0482 0.057 0.5
Loa Loa (eye worm) hypothetical protein 0.2383 0.3397 0.8301
Echinococcus multilocularis neuroligin 0.0482 0.057 0.057
Echinococcus granulosus para nitrobenzyl esterase 0.0482 0.057 0.057
Brugia malayi Carboxylesterase family protein 0.285 0.4092 1
Brugia malayi Carboxylesterase family protein 0.0482 0.057 0.1394
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.017 0.0108 0.0263
Onchocerca volvulus 0.0482 0.057 1
Loa Loa (eye worm) carboxylesterase 0.285 0.4092 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0124 0.0039 0.0039
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.017 0.0108 0.1889
Echinococcus granulosus carboxylesterase 5A 0.285 0.4092 0.4092
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.094 0.1252 0.306
Loa Loa (eye worm) acetylcholinesterase 1 0.285 0.4092 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0482 0.057 0.5
Brugia malayi prolyl oligopeptidase family protein 0.017 0.0108 0.0263
Brugia malayi Carboxylesterase family protein 0.0482 0.057 0.1394
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2383 0.3397 0.5
Schistosoma mansoni acetylcholinesterase 0.0482 0.057 0.1394
Schistosoma mansoni neuroligin 3 (S09 family) 0.0482 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.285 0.4092 1
Brugia malayi Carboxylesterase family protein 0.0482 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0482 0.057 0.5
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Loa Loa (eye worm) carboxylesterase 0.0482 0.057 0.1394
Echinococcus multilocularis BC026374 protein (S09 family) 0.0482 0.057 0.057
Echinococcus granulosus acetylcholinesterase 0.285 0.4092 0.4092
Schistosoma mansoni gliotactin 0.0482 0.057 0.1394
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.0039 0.0095
Echinococcus granulosus BC026374 protein S09 family 0.0482 0.057 0.057
Leishmania major C-8 sterol isomerase-like protein 0.2383 0.3397 0.5
Echinococcus multilocularis acetylcholinesterase 0.285 0.4092 0.4092
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.017 0.0108 0.0108
Loa Loa (eye worm) carboxylesterase 0.0482 0.057 0.1394
Echinococcus multilocularis carboxylesterase 5A 0.285 0.4092 0.4092
Trichomonas vaginalis spcc417.12 protein, putative 0.0482 0.057 0.5
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.0482 0.057 0.1394
Echinococcus granulosus neuroligin 0.0482 0.057 0.057
Trypanosoma brucei C-8 sterol isomerase, putative 0.2383 0.3397 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0124 0.0039 0.0039
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0482 0.057 0.057
Onchocerca volvulus 0.0482 0.057 1
Loa Loa (eye worm) hypothetical protein 0.285 0.4092 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0482 0.057 0.1394
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.017 0.0108 0.0108
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0482 0.057 0.1394
Onchocerca volvulus 0.0482 0.057 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0482 0.057 0.5

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) < 50 /M/s Ratio of dissociation of enzyme-inhibitor-substrate complex to Ki for porcine pancreatic elastase ChEMBL. 21315589
Ratio (binding) = 201 /M/s Ratio of dissociation of enzyme-inhibitor-substrate complex to Ki for human neutrophil elastase ChEMBL. 21315589

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

1 literature reference was collected for this gene.

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