Detailed information for compound 995253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.684 | Formula: C30H46O4
  • H donors: 1 H acceptors: 4 LogP: 4.95 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)C(=O)C1)C)C
  • InChi: 1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m0/s1
  • InChiKey: AQSQZYRCGPMIGT-ABAOYDBWSA-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 phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0365 0.1667 0.6837
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0474 0.2377 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.013 0.0134 0.0051
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0275 0.108 0.0959
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0294 0.1205 1
Loa Loa (eye worm) phosphatidylinositol 3 0.013 0.0134 0.0048
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0665 0.3624 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0474 0.2377 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.013 0.0134 0.0051
Trypanosoma cruzi hypothetical protein, conserved 0.0568 0.2995 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.013 0.0134 0.0051
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0474 0.2377 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0435 0.2126 0.888
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0166 0.0371 0.1055
Loa Loa (eye worm) hypothetical protein 0.0199 0.0583 0.1524
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0166 0.0371 0.0678
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0166 0.0371 0.1055
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.013 0.0134 0.0051
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0166 0.0371 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0275 0.108 0.4218
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0166 0.0371 0.1055
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0166 0.0371 0.1055
Trypanosoma cruzi target of rapamycin kinase 3 0.013 0.0134 0.0051
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0166 0.0371 0.1055
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0166 0.0371 0.1055
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0275 0.108 0.0959
Toxoplasma gondii target of rapamycin (TOR), putative 0.013 0.0134 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0365 0.1667 0.6837
Giardia lamblia GTOR 0.013 0.0134 0.1112
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0474 0.2377 0.785
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0191 0.0533 0.178
Leishmania major hypothetical protein, conserved 0.0607 0.3246 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0665 0.3624 0.3537
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.0617 0.2155
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0166 0.0371 0.0873
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0665 0.3624 0.3537
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0474 0.2377 1
Entamoeba histolytica hypothetical protein 0.0403 0.1914 0.7937
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0474 0.2377 0.785
Loa Loa (eye worm) phosphatidylinositol 3 0.013 0.0134 0.0048
Loa Loa (eye worm) hypothetical protein 0.0275 0.108 0.3158
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0403 0.1914 0.7937
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1642 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0594 0.3161 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0474 0.2377 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 106 uM Cytotoxicity against human H9 cells ChEMBL. 1375626

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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