Detailed information for compound 1510512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.473 | Formula: C21H19N5O2S
  • H donors: 1 H acceptors: 5 LogP: 3.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)c1ccnc(n1)OCCCc1ccncc1
  • InChi: 1S/C21H19N5O2S/c1-14(27)24-21-26-18-5-4-16(13-19(18)29-21)17-8-11-23-20(25-17)28-12-2-3-15-6-9-22-10-7-15/h4-11,13H,2-3,12H2,1H3,(H,24,26,27)
  • InChiKey: VTERDVKFXDWFLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha Starlite/ChEMBL References
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0825
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.1587 0.131
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.008 0.2704 0.2341
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0188
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0201 0.8766 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0201 0.8766 0.9969
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0201 0.8766 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0825
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.1587 0.093
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0085 0.2936 0.3084
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0058 0.1587 0.1811
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0098 0.358 0.3448
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0122 0.4789 0.4975
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1484
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0058 0.1587 0.0716
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0043 0.0851 0.0971
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0479 0.0169
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0201 0.8766 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0201 0.8766 0.8533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0188
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0085 0.2936 0.3084
Loa Loa (eye worm) hypothetical protein 0.008 0.2704 0.2658
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0201 0.8766 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0122 0.4789 0.5282
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0201 0.8766 0.9969
Trypanosoma cruzi target of rapamycin kinase 3 0.0047 0.1034 0.0645
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0058 0.1587 0.093
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0061 0.1728 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0043 0.0851 0.0611
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.4438 0.4532
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3908 0.3863
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0043 0.0851 0.0611
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0058 0.1587 0.0716
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0043 0.0851 0.0424
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0122 0.4789 0.4975
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0201 0.8766 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0122 0.4789 0.5282
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0058 0.1587 0.093
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0201 0.8766 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0122 0.4789 0.5282
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0825
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0047 0.1034 0.118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0825
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.0659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0003
Entamoeba histolytica hypothetical protein 0.0098 0.358 0.3448
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0058 0.1587 0.1314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1484
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0201 0.8766 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0058 0.1587 0.1811
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0201 0.8766 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0782 0.0338
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0693 0.0424
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0201 0.8766 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0003
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0201 0.8766 0.8533
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.4789 0.5188
Giardia lamblia GTOR 0.0058 0.1587 0.9047
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0058 0.1587 0.0804
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.008 0.2704 0.1328
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.119 0.1013
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0201 0.8766 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0201 0.8766 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0635 0.0354
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.8792 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0043 0.0851 0.0611
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0058 0.1587 0.1314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0479 0.0169
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0056 0.1496 0.0814
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0201 0.8766 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0029 0.0156 0.0178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0825
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.4789 0.5188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0003
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0201 0.8766 0.8651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1484
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0003
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.008 0.2704 0.1328

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 6000 nM Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay ChEMBL. 21332118
Ki (binding) = 114 nM Inhibition of human PI3Kalpha expressed in Sf9 cells ChEMBL. 21332118

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.