Detailed information for compound 446112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.467 | Formula: C22H26N4O3
  • H donors: 3 H acceptors: 3 LogP: 2.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)c1cc(N[C@@H]2[C@@H](O)Cc3c2cccc3)c2n(c1)c(C)c(n2)C
  • InChi: 1S/C22H26N4O3/c1-13-14(2)26-12-16(22(28)23-8-9-29-3)10-18(21(26)24-13)25-20-17-7-5-4-6-15(17)11-19(20)27/h4-7,10,12,19-20,25,27H,8-9,11H2,1-3H3,(H,23,28)/t19-,20-/m0/s1
  • InChiKey: VTOVLMVWHQYPBR-PMACEKPBSA-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
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1939 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0409 0.1615 0.7835
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.048 0.2005 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0672 0.3057 1
Entamoeba histolytica hypothetical protein 0.0409 0.1615 0.7835
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.048 0.2005 0.6461
Leishmania major hypothetical protein, conserved 0.0715 0.3293 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.048 0.2005 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0151 0.0202 0.0474
Loa Loa (eye worm) hypothetical protein 0.028 0.0911 0.3214
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0672 0.3057 0.2914
Giardia lamblia GTOR 0.0151 0.0202 0.199
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0192 0.0429 0.1255
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.048 0.2005 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0171 0.0313 0.0782
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0209 0.0521 0.1767
Trypanosoma cruzi hypothetical protein, conserved 0.0672 0.306 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.028 0.0911 0.0723
Toxoplasma gondii target of rapamycin (TOR), putative 0.0151 0.0202 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0171 0.0313 0.0612
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0171 0.0313 0.0612
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0371 0.1407 0.6681
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0171 0.0313 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.028 0.0911 0.3932
Trypanosoma cruzi target of rapamycin kinase 3 0.0151 0.0202 0.0412
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0171 0.0313 0.0612
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0171 0.0313 0.0612
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0437 0.1772 0.8707
Loa Loa (eye worm) hypothetical protein 0.02 0.0471 0.1512
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0171 0.0313 0.0612
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.048 0.2005 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0171 0.0313 0.0612
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0151 0.0202 0.0412
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0171 0.0313 0.0387
Loa Loa (eye worm) phosphatidylinositol 3 0.0601 0.2667 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0151 0.0202 0.0412
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0151 0.0202 0.0412
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0151 0.0202 0.0412
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0299 0.1016 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.028 0.0911 0.0723
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0371 0.1407 0.6681
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.048 0.2005 0.6461
Loa Loa (eye worm) phosphatidylinositol 3 0.0151 0.0202 0.0474
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.048 0.2005 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0672 0.3057 0.2914

Activities

Activity type Activity value Assay description Source Reference
Log D = 3.41 Lipophilicity, log D of the compound at pH 7.4 ChEMBL. 17723299
Log IC50 (binding) = 4.7 Inhibition of H+/K+ ATPase in hog gastric mucosa by competitive binding assay ChEMBL. 17723299
LogP = 3.43 Lipophilicity, log P of the compound ChEMBL. 17723299
pKa = 6.01 Dissociation constant, pKa of the compound ChEMBL. 17723299

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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