Detailed information for compound 1462233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.464 | Formula: C22H23N7O
  • H donors: 2 H acceptors: 4 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CCN(CC1)c1nc(NCCc2ccncc2)nc(c1)c1cccc2c1cn[nH]2
  • InChi: 1S/C22H23N7O/c1-2-17(18-15-25-28-19(18)3-1)20-14-21(29-10-12-30-13-11-29)27-22(26-20)24-9-6-16-4-7-23-8-5-16/h1-5,7-8,14-15H,6,9-13H2,(H,25,28)(H,24,26,27)
  • InChiKey: NIHCXRYTEPYQNP-UHFFFAOYSA-N  

Network

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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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 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 phopsphatidylinositol 3-kinase, drosophila, 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
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein 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
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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani phosphatidylinositol 3-kinase 2, putative 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 phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.2554 0.6931
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0125 0.3906 0.8921
Echinococcus multilocularis enteropeptidase 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0036 0.0004 0.0006
Onchocerca volvulus 0.0125 0.3906 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0227 0.6921
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0043 0.0326 0.0498
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Brugia malayi Trypsin-like protease protein 5 0.0125 0.3906 0.8921
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3617 1
Echinococcus granulosus acetylcholinesterase 0.0135 0.4336 0.5286
Schistosoma mansoni ap endonuclease 0.0043 0.0326 0.0393
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0154 0.4655
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Loa Loa (eye worm) hypothetical protein 0.0036 0.0004 0.0006
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0043 0.0326 1
Entamoeba histolytica hypothetical protein 0.0094 0.2554 0.6931
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0227 0.0211
Leishmania major hypothetical protein, conserved 0.0041 0.0227 0.0489
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.2996 0.6842
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0227 0.0272
Toxoplasma gondii aldehyde dehydrogenase 0.014 0.4571 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3617 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0135 0.4336 0.6075
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Mycobacterium leprae Probable lipase LipE 0.0041 0.0227 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0043 0.0326 0.0457
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Schistosoma mansoni hypothetical protein 0.0125 0.3906 0.4761
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.7137 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.014 0.4571 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Schistosoma mansoni hypothetical protein 0.0125 0.3906 0.4761
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.3617 1
Echinococcus granulosus Mastin 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.3617 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0125 0.3906 0.4761
Echinococcus multilocularis transmembrane protease serine 3 0.0125 0.3906 0.4761
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0125 0.3906 0.4761
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.014 0.4571 0.5572
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0043 0.0326 0.0903
Onchocerca volvulus 0.0125 0.3906 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0136 0.4377 0.5336
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.1783 0.2171
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0227 0.0272
Schistosoma mansoni aldehyde dehydrogenase 0.014 0.4571 0.5572
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0227 0.051
Echinococcus multilocularis Mastin 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.0326 1
Echinococcus granulosus glycoprotein Antigen 5 0.0125 0.3906 0.4761
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0154 0.0426
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.4336 0.5286
Brugia malayi jmjC domain containing protein 0.0136 0.4377 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0136 0.4377 0.5336
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0154 0.0343
Brugia malayi Trypsin family protein 0.0125 0.3906 0.8921
Brugia malayi hypothetical protein 0.0125 0.3906 0.8921
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0227 0.5
Loa Loa (eye worm) trypsin family protein 0.0125 0.3906 0.5473
Echinococcus granulosus transmembrane protease serine 3 0.0125 0.3906 0.4761
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0227 0.0211
Loa Loa (eye worm) jmjC domain-containing protein 0.0136 0.4377 0.6134
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.3617 1
Brugia malayi beta-lactamase 0.0041 0.0227 0.051
Onchocerca volvulus 0.0125 0.3906 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.8199 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0227 0.0272
Echinococcus granulosus enteropeptidase 0.0125 0.3906 0.4761
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Echinococcus multilocularis glycoprotein Antigen 5 0.0125 0.3906 0.4761
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.014 0.4571 0.5572
Echinococcus granulosus lysine specific demethylase 5A 0.0136 0.4377 0.5336
Schistosoma mansoni ap endonuclease 0.0043 0.0326 0.0393
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.8199 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0043 0.0326 0.0102
Schistosoma mansoni jumonji/arid domain-containing protein 0.0136 0.4377 0.5336
Brugia malayi Carboxylesterase family protein 0.0135 0.4336 0.9905
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0077 0.1783 0.2499
Loa Loa (eye worm) hypothetical protein 0.0042 0.0247 0.0346
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0043 0.0326 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0227 0.0628
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0043 0.0326 0.0393
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.1783 0.2171
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0043 0.0326 0.0903
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Echinococcus multilocularis acetylcholinesterase 0.0135 0.4336 0.5286
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.0326 0.0498
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0227 0.0318
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0136 0.4377 0.5336
Toxoplasma gondii ABC1 family protein 0.0041 0.0227 0.0489
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0227 0.0211
Trichomonas vaginalis esterase, putative 0.0041 0.0227 0.0211
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.0924 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0227 0.0628
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0004 0.0006
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0043 0.0326 0.0393
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0043 0.0326 0.0229
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0036 0.0004 0.0011
Echinococcus multilocularis acetylcholinesterase 0.0135 0.4336 0.5286
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Brugia malayi Trypsin family protein 0.0125 0.3906 0.8921
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.3462 0.9555
Brugia malayi Carboxylesterase family protein 0.0135 0.4336 0.9905
Onchocerca volvulus 0.0125 0.3906 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.3617 0.826
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.1987 0.5294
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0036 0.0004 0.0011
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Mycobacterium ulcerans hypothetical protein 0.0125 0.3906 0.8469
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.8199 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0043 0.0326 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0004 0.0006
Onchocerca volvulus 0.0125 0.3906 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0154 0.0183
Loa Loa (eye worm) hypothetical protein 0.0036 0.0004 0.0006
Brugia malayi jmjC domain containing protein 0.0136 0.4377 1
Toxoplasma gondii exonuclease III APE 0.0043 0.0326 0.0706
Onchocerca volvulus 0.0125 0.3906 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Loa Loa (eye worm) hypothetical protein 0.0125 0.3906 0.5473
Loa Loa (eye worm) carboxylesterase 0.0135 0.4336 0.6075
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.0326 0.0498
Loa Loa (eye worm) hypothetical protein 0.0041 0.0227 0.0318
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0043 0.0326 0.0706
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.0326 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.014 0.4571 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.4336 0.6075
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Loa Loa (eye worm) beta-lactamase 0.0041 0.0227 0.0318
Brugia malayi exodeoxyribonuclease III family protein 0.0043 0.0326 0.0737
Schistosoma mansoni jumonji domain containing protein 0.0136 0.4377 0.5336
Loa Loa (eye worm) hypothetical protein 0.0135 0.4336 0.6075
Schistosoma mansoni aldehyde dehydrogenase 0.014 0.4571 0.5572
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.1783 0.4069
Brugia malayi Trypsin family protein 0.0125 0.3906 0.8921
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0227 0.0211
Brugia malayi beta-lactamase family protein 0.0041 0.0227 0.051
Echinococcus multilocularis carboxylesterase 5A 0.0135 0.4336 0.5286
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0721 0.1637
Brugia malayi Trypsin family protein 0.0125 0.3906 0.8921
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.3617 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0004 0.0006
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0227 0.6921
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.014 0.4571 0.4444
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0227 0.0211
Mycobacterium ulcerans aldehyde dehydrogenase 0.014 0.4571 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0125 0.3906 0.4761
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0125 0.3906 0.4761
Brugia malayi beta-lactamase family protein 0.0041 0.0227 0.051
Echinococcus multilocularis lysine specific demethylase 5A 0.0136 0.4377 0.5336
Echinococcus granulosus acetylcholinesterase 0.0135 0.4336 0.5286
Schistosoma mansoni cercarial elastase (S01 family) 0.0125 0.3906 0.4761
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0227 0.0272
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.1987 0.5294
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.014 0.4571 1
Echinococcus granulosus carboxylesterase 5A 0.0135 0.4336 0.5286

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.5 uM Cytotoxicity against human IGROV1 cells after 96 hrs by SRB assay ChEMBL. 21216151
IC50 (binding) = 0.44 uM Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay ChEMBL. 21216151

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.

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