Detailed information for compound 1828270

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.748 | Formula: C35H47NO10
  • H donors: 0 H acceptors: 5 LogP: 3.79 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@@]12C(=O)C=C[C@@H]([C@@]32O[C@@H]3C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H]([C@H]1CC(=C(C(=O)O1)COC(=O)C)C)C)C)OC(=O)N(C)C
  • InChi: 1S/C35H47NO10/c1-18-14-27(44-31(40)23(18)16-42-20(3)37)19(2)24-8-9-25-22-15-30-35(46-30)29(45-32(41)36(6)7)11-10-28(39)34(35,17-43-21(4)38)26(22)12-13-33(24,25)5/h10-11,19,22,24-27,29-30H,8-9,12-17H2,1-7H3/t19-,22-,24+,25-,26-,27+,29-,30+,33+,34-,35+/m0/s1
  • InChiKey: OWKSNRUVNBKIIA-CTFQECDYSA-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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 1 1
Giardia lamblia GTOR 0.0053 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.002 0 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0025 0.1544 0.1544
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.6717 0.6717
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.002 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.3448 0.3448
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.2606 0.2606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.6717 0.6717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.4372 0.4372
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.262 0.262
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.68 0.68
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.2606 0.2606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.6717 0.6717
Trypanosoma cruzi target of rapamycin kinase 3 0.0042 0.6731 0.6731
Schistosoma mansoni hypothetical protein 0.0042 0.68 0.68
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.4718 0.4718
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.3448 0.3448
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.6717 0.6717
Toxoplasma gondii target of rapamycin (TOR), putative 0.0039 0.5889 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.7654 0.7654
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.262 0.262
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0053 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0042 0.6731 0.6731
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.262 0.262
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0022 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.262 0.262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.5889 0.5889
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.3543 0.3543
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0053 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.2606 0.2606
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0053 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0053 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0053 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0053 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.68 0.68
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.3543 0.3543
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0042 0.6731 0.6731
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.6717 0.6717
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.68 0.68
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.3543 0.3543
Brugia malayi hypothetical protein 0.0042 0.68 0.68

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.51 uM Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay ChEMBL. 24273633

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24273633

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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