Detailed information for compound 378105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1275.45 | Formula: C56H82N12O18S2
  • H donors: 16 H acceptors: 18 LogP: -6.11 Rotable bonds: 47
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CS)Cc1ccc(cc1)O)NC(=O)C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)CS)Cc1ccccc1)C
  • InChi: 1S/C56H82N12O18S2/c1-28(2)44(56(85)86)66-53(82)40(27-88)65-50(79)37(24-32-15-17-33(70)18-16-32)61-48(77)35(13-8-9-21-57)60-46(75)29(3)59-49(78)36(23-31-11-6-5-7-12-31)62-52(81)39(26-87)64-51(80)38(25-43(73)74)63-54(83)41-14-10-22-68(41)55(84)45(30(4)69)67-47(76)34(58)19-20-42(71)72/h5-7,11-12,15-18,28-30,34-41,44-45,69-70,87-88H,8-10,13-14,19-27,57-58H2,1-4H3,(H,59,78)(H,60,75)(H,61,77)(H,62,81)(H,63,83)(H,64,80)(H,65,79)(H,66,82)(H,67,76)(H,71,72)(H,73,74)(H,85,86)/t29?,30-,34+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1
  • InChiKey: BJAMTZMHRMORTN-ANRGEXKASA-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
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0026 0.0872
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0038 0.0296 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0032 0.0166 0.5202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0296 0.0275
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0038 0.0296 0.0406
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0281 0.4873 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0023 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0038 0.0296 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Leishmania major hypothetical protein, conserved 0.0201 0.3357 1
Plasmodium falciparum GAF domain-related protein, putative 0.0023 0 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0023 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.4276 0.9079
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0038 0.0296 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Mycobacterium ulcerans putative regulatory protein 0.0023 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0038 0.0296 0.0132
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 0.0406
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0032 0.0166 0.5202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0038 0.0296 0.0425
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Loa Loa (eye worm) hypothetical protein 0.0272 0.4706 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0038 0.0296 0.0425
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0023 0 0.5
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0024 0.0026 0.0872
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium ulcerans putative regulatory protein 0.0023 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0038 0.0296 0.0406
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0038 0.0296 1
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.3217 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0038 0.0296 0.0406
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Plasmodium vivax hypothetical protein, conserved 0.0023 0 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0038 0.0296 0.0132
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 0.0425
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0166 0.562
Leishmania major phosphatidylinositol 3-kinase, putative 0.0038 0.0296 0.0406
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0038 0.0296 0.0132
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0026 0.0872
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.0296 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0296 0.0275
Loa Loa (eye worm) phosphatidylinositol 3 0.0038 0.0296 0.0577
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0281 0.4873 0.4786
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0038 0.0296 0.0132
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Giardia lamblia GTOR 0.0038 0.0296 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0552 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 0.0425
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0038 0.0296 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0281 0.4873 0.4786
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0166 0.03
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0038 0.0296 0.0425
Loa Loa (eye worm) phosphatidylinositol 3 0.0038 0.0296 0.0577
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1303 nM Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor ChEMBL. 11960491
Emax (functional) = 45 % Compound was evaluated for percent of the maximum response induced by native human Urotensin 2 receptor ChEMBL. 11960491

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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