Detailed information for compound 996855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.716 | Formula: C30H50O3
  • H donors: 2 H acceptors: 2 LogP: 6.72 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O
  • InChi: 1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1
  • InChiKey: LFBHIAAGGTTWAT-DNSXXVLGSA-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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0423 0.1003 1
Giardia lamblia GTOR 0.0423 0.1003 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0423 0.1003 0.1003
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0353 0.0621 0.3608
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0816 0.3134 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0507 0.1457 0.2284
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0353 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0353 0.0621 0.198
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0816 0.3134 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0423 0.1003 0.1003
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2079 1 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.0178 0.1222
Trichomonas vaginalis PIKK family atypical protein kinase 0.0353 0.0621 0.4258
Loa Loa (eye worm) hypothetical protein 0.0266 0.0148 0.1017
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0423 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Leishmania major hypothetical protein, conserved 0.079 0.2994 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma cruzi target of rapamycin kinase 3 0.0423 0.1003 0.3199
Toxoplasma gondii target of rapamycin (TOR), putative 0.0423 0.1003 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0353 0.0621 0.198
Entamoeba histolytica hypothetical protein 0.0353 0.0621 0.6189
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0423 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0423 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Echinococcus multilocularis serine protein kinase ATM 0.0353 0.0621 0.0621
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0423 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0266 0.0148 0.1017
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0816 0.3134 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0423 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0423 0.1003 0.6526
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0507 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0507 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0816 0.3134 1
Trypanosoma cruzi hypothetical protein, conserved 0.0708 0.2551 0.8139
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0322 0.0455 0.4536
Trichomonas vaginalis conserved hypothetical protein 0.0266 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0816 0.3134 0.3134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0322 0.0455 0.3121
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Loa Loa (eye worm) phosphatidylinositol 3 0.0507 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0252 0.0073 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0816 0.3134 0.3134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0271 0.0178 0.0568
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0423 0.1003 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0423 0.1003 0.6879
Echinococcus granulosus serine protein kinase ATM 0.0353 0.0621 0.0621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0423 0.1003 0.3199
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0423 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879
Toxoplasma gondii FATC domain-containing protein 0.0353 0.0621 0.5528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0423 0.1003 0.6879

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 200 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37Rv by alamar blue assay ChEMBL. 16724857
MIC (functional) = 200 ug ml-1 Antimicrobial activity against drug-susceptible Mycobacterium tuberculosis isolate by alamar blue assay ChEMBL. 16724857
MIC (functional) = 200 ug ml-1 Antimicrobial activity against isoniazid-resistant Mycobacterium tuberculosis isolate by alamar blue assay ChEMBL. 16724857
MIC (functional) = 200 ug ml-1 Antimicrobial activity against multidrug-resistant Mycobacterium tuberculosis isolate by alamar blue assay ChEMBL. 16724857

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

No literature references available for this target.

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