Detailed information for compound 1748660

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@@H](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-/m0/s1
  • InChiKey: BJAMTZMHRMORTN-JPXPHVNZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens urotensin 2 receptor Starlite/ChEMBL References

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 cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0552 1 1
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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0038 0.0296 0.0132
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0032 0.0166 0.562
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0281 0.4873 0.4786
Loa Loa (eye worm) phosphatidylinositol 3 0.0038 0.0296 0.0577
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
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.0296 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Loa Loa (eye worm) phosphatidylinositol 3 0.0038 0.0296 0.0577
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0038 0.0296 0.0425
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 cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0281 0.4873 0.4786
Toxoplasma gondii target of rapamycin (TOR), putative 0.0038 0.0296 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 1
Trichomonas vaginalis high-affinity 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 PIKK family atypical protein kinase 0.0038 0.0296 1
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium ulcerans putative regulatory protein 0.0023 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis cyclic nucleotide 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
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0024 0.0026 0.0872
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
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
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0026 0.0872
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0038 0.0296 0.0132
Leishmania major phosphatidylinositol 3-kinase, putative 0.0038 0.0296 0.0406
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0166 0.562
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 0.0425
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0038 0.0296 0.0132
Plasmodium vivax hypothetical protein, conserved 0.0023 0 0.5
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
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
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.3217 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0038 0.0296 0.0406
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0032 0.0166 0.562
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0038 0.0296 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium ulcerans putative regulatory protein 0.0023 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0038 0.0296 0.5
Trichomonas vaginalis rod cGMP-specific 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
Loa Loa (eye worm) hypothetical protein 0.0249 0.4276 0.9079
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0038 0.0296 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.4706 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
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 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
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0032 0.0166 0.5202
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0038 0.0296 0.0406
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 0.0038 0.0296 1
Trichomonas vaginalis cGMP-dependent 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 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0296 0.0275
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
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0032 0.0166 0.5202
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0038 0.0296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0296 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0038 0.0296 1
Trichomonas vaginalis rod 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 cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0026 0.0872
Leishmania major hypothetical protein, conserved 0.0201 0.3357 1
Plasmodium falciparum GAF domain-related protein, putative 0.0023 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0032 0.0166 0.562
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0023 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0038 0.0296 0.5
Trichomonas vaginalis cAMP/cGMP 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
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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.