Detailed information for compound 1747225

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 705.797 | Formula: C37H47N5O9
  • H donors: 9 H acceptors: 9 LogP: 1.91 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)[C@H](CC)C)NC(=O)c1cc(O)ccc1O
  • InChi: 1S/C37H47N5O9/c1-3-22(2)32(42-34(47)28(11-7-8-18-38)39-33(46)27-21-26(44)16-17-31(27)45)36(49)40-29(19-23-9-5-4-6-10-23)35(48)41-30(37(50)51)20-24-12-14-25(43)15-13-24/h4-6,9-10,12-17,21-22,28-30,32,43-45H,3,7-8,11,18-20,38H2,1-2H3,(H,39,46)(H,40,49)(H,41,48)(H,42,47)(H,50,51)/t22-,28-,29-,30-,32-/m0/s1
  • InChiKey: QPJLKYBUIIDXMX-SLUOTGAWSA-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
Loa Loa (eye worm) hypothetical protein 0.6723 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.6723 1 1
Brugia malayi glutaminase DH11.1 0.0269 0.0232 0.0206
Loa Loa (eye worm) carboxylesterase 0.6723 1 1
Brugia malayi Carboxylesterase family protein 0.1136 0.1544 0.1522
Schistosoma mansoni gliotactin 0.1136 0.1544 0.1522
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1136 0.1544 1
Echinococcus multilocularis acetylcholinesterase 0.6723 1 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0176 0.0091 0.0065
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1136 0.1544 0.1522
Brugia malayi Carboxylesterase family protein 0.1136 0.1544 0.1522
Trypanosoma cruzi N-myristoyl transferase, putative 0.0176 0.0091 0.5
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Schistosoma mansoni glutaminase 0.0269 0.0232 0.0206
Loa Loa (eye worm) carboxylesterase 0.1136 0.1544 0.1522
Loa Loa (eye worm) glutaminase 0.0269 0.0232 0.0206
Brugia malayi Carboxylesterase family protein 0.1136 0.1544 0.1522
Echinococcus granulosus carboxylesterase 5A 0.6723 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.1136 0.1544 0.1522
Mycobacterium tuberculosis Carboxylesterase LipT 0.1136 0.1544 1
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Trichomonas vaginalis spcc417.12 protein, putative 0.1136 0.1544 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1136 0.1544 0.1522
Loa Loa (eye worm) acetylcholinesterase 1 0.6723 1 1
Leishmania major N-myristoyl transferase, putative 0.0176 0.0091 0.5
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0176 0.0091 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.1136 0.1544 1
Brugia malayi Carboxylesterase family protein 0.1136 0.1544 0.1522
Echinococcus multilocularis acetylcholinesterase 0.6723 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1136 0.1544 1
Onchocerca volvulus 0.1136 0.1544 1
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Echinococcus multilocularis neuroligin 0.1136 0.1544 0.1522
Giardia lamblia CDC72 0.0176 0.0091 0.5
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Loa Loa (eye worm) hypothetical protein 0.6723 1 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0176 0.0091 0.5
Echinococcus multilocularis carboxylesterase 5A 0.6723 1 1
Loa Loa (eye worm) N-myristoyltransferase 2 0.0176 0.0091 0.0065
Schistosoma mansoni BC026374 protein (S09 family) 0.1136 0.1544 0.1522
Onchocerca volvulus 0.1136 0.1544 1
Onchocerca volvulus 0.1136 0.1544 1
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0176 0.0091 0.5
Echinococcus granulosus acetylcholinesterase 0.6723 1 1
Schistosoma mansoni acetylcholinesterase 0.1136 0.1544 0.1522
Onchocerca volvulus 0.1136 0.1544 1
Loa Loa (eye worm) glutaminase 2 0.0269 0.0232 0.0206
Trichomonas vaginalis N-myristoyl transferase, putative 0.0176 0.0091 0.059
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1136 0.1544 0.1522
Trypanosoma brucei N-myristoyl transferase, putative 0.0176 0.0091 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.1136 0.1544 0.1522
Echinococcus granulosus acetylcholinesterase 0.6723 1 1
Loa Loa (eye worm) carboxylesterase 0.1136 0.1544 0.1522
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1136 0.1544 0.1522
Schistosoma mansoni N-myristoyltransferase 0.0176 0.0091 0.0065
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0176 0.0091 0.5
Brugia malayi Carboxylesterase family protein 0.6723 1 1
Brugia malayi hypothetical protein 0.1136 0.1544 0.1522
Echinococcus granulosus neuroligin 0.1136 0.1544 0.1522
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0176 0.0091 0.0065
Echinococcus multilocularis BC026374 protein (S09 family) 0.1136 0.1544 0.1522
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1136 0.1544 1
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Onchocerca volvulus 0.1136 0.1544 1
Brugia malayi N-myristoyltransferase 2 0.0176 0.0091 0.0065
Trichomonas vaginalis glutaminase, putative 0.0269 0.0232 0.1503
Schistosoma mansoni neuroligin 3 (S09 family) 0.1136 0.1544 0.1522
Echinococcus granulosus BC026374 protein S09 family 0.1136 0.1544 0.1522
Trypanosoma brucei N-myristoyltransferase 0.0176 0.0091 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1136 0.1544 0.1522
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522
Loa Loa (eye worm) hypothetical protein 0.1136 0.1544 0.1522

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 38 uM Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3. ChEMBL. 9873411

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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