Detailed information for compound 378450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1663.88 | Formula: C76H102N20O19S2
  • H donors: 21 H acceptors: 20 LogP: -1.24 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)NCCCC[C@H](NC2=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)Cc1c[nH]cn1)Cc1ccccc1)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)Cc1ccc(cc1)O
  • InChi: 1S/C76H102N20O19S2/c1-40(2)62(75(114)115)95-73(112)60-19-12-28-96(60)74(113)51-17-9-10-26-80-61(101)25-24-50-64(103)91-55(32-45-34-79-39-83-45)68(107)88-52(29-42-13-5-4-6-14-42)65(104)85-49(18-11-27-81-76(77)78)63(102)90-54(31-44-33-82-48-16-8-7-15-47(44)48)67(106)93-59(72(111)87-51)38-117-116-37-58(71(110)86-50)94-70(109)57(36-98)92-66(105)53(30-43-20-22-46(100)23-21-43)89-69(108)56(35-97)84-41(3)99/h4-8,13-16,20-23,33-34,39-40,49-60,62,82,97-98,100H,9-12,17-19,24-32,35-38H2,1-3H3,(H,79,83)(H,80,101)(H,84,99)(H,85,104)(H,86,110)(H,87,111)(H,88,107)(H,89,108)(H,90,102)(H,91,103)(H,92,105)(H,93,106)(H,94,109)(H,95,112)(H,114,115)(H4,77,78,81)/t49-,50+,51+,52-,53+,54+,55-,56+,57+,58+,59+,60+,62+/m1/s1
  • InChiKey: VZXDFVFMLIEQTR-KCXQXKENSA-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
Toxoplasma gondii target of rapamycin (TOR), putative 0.0245 0.0411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0377 0.8278
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0257 0.0455 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.042 0.9234
Trichomonas vaginalis PIKK family atypical protein kinase 0.0237 0.0385 0.8471
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0225 0.0342 0.0342
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0257 0.0455 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0257 0.0455 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0376 0.8275
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.042 0.9234
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0377 0.8278
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.007 0.1529
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0225 0.0342 0.1066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0376 0.8275
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0113 0.2488
Trichomonas vaginalis PIKK family atypical protein kinase 0.0237 0.0385 0.8471
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.0342 0.7512
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0257 0.0455 0.0375
Leishmania major hypothetical protein, conserved 0.1089 0.3357 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0225 0.0342 0.7512
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2994 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.005 0.111
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0151 0.0085 0.1876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.042 0.9234
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.007 0.1529
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0257 0.0455 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0257 0.0455 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.0078 0.1722
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0225 0.0342 0.0342
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0247 0.042 0.9237
Trichomonas vaginalis PIKK family atypical protein kinase 0.0164 0.0129 0.2832
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0257 0.0455 0.1419
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0376 0.8275
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.007 0.1529
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Trypanosoma cruzi hypothetical protein, conserved 0.1046 0.3206 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0141 0.005 0.1228
Loa Loa (eye worm) phosphatidylinositol 3 0.0257 0.0455 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0257 0.0455 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0225 0.0342 0.1066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0257 0.0455 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.042 0.9234
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0257 0.0455 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0257 0.0455 0.0455
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0257 0.0455 1
Giardia lamblia GTOR 0.0257 0.0455 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.005 0.111
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0257 0.0455 0.0375
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0257 0.0455 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0225 0.0342 0.7512
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0377 0.8278
Trichomonas vaginalis PIKK family atypical protein kinase 0.0247 0.042 0.9234
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Trichomonas vaginalis PIKK family atypical protein kinase 0.0245 0.0411 0.9041
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0247 0.042 0.026
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0257 0.0455 0.1419
Trichomonas vaginalis PIKK family atypical protein kinase 0.0235 0.0377 0.8278
Trypanosoma cruzi target of rapamycin kinase 3 0.0247 0.042 0.1311

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12.5 nM Activity expressed as EC50 was measured in frog. ChEMBL. 7752197
EC50 (functional) = 33 nM Activity expressed as EC50 was measured in lizard. ChEMBL. 7752197
Potency (functional) = 0.008 Potency measured in frog where (+) indicates peptide is long acting. ChEMBL. 7752197
Potency (functional) = 0.03 Potency measured in lizard where (+) indicates peptide is long acting and (-) indicates peptide is not long acting. ChEMBL. 7752197

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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