Detailed information for compound 1724538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.914 | Formula: C22H17ClN4O2S
  • H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1[nH]c(c(n1)c1cc2c(s1)c1ncccc1OCC2)c1ccccc1Cl
  • InChi: 1S/C22H17ClN4O2S/c1-12(28)25-22-26-18(14-5-2-3-6-15(14)23)20(27-22)17-11-13-8-10-29-16-7-4-9-24-19(16)21(13)30-17/h2-7,9,11H,8,10H2,1H3,(H2,25,26,27,28)
  • InChiKey: RQIONNMMALFGKD-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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
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
Entamoeba histolytica hypothetical protein 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
Leishmania mexicana phosphatidylinositol 3-kinase, 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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
Leishmania infantum phosphatidylinositol 3-kinase 2, 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
Mycobacterium tuberculosis Cell division protein FtsZ 0.006 0.0873 0.5
Trypanosoma brucei beta tubulin 0.0139 0.4532 0.4008
Echinococcus granulosus Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Giardia lamblia Gamma tubulin 0.0139 0.4532 0.411
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Plasmodium vivax tubulin epsilon chain, putative 0.0139 0.4532 0.4008
Echinococcus multilocularis tubulin alpha chain 0.0194 0.7092 0.6814
Trypanosoma brucei alpha tubulin 0.0194 0.7092 0.6814
Echinococcus granulosus Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Loa Loa (eye worm) tubulin alpha 2 0.0055 0.0626 0.0626
Loa Loa (eye worm) alpha-tubulin 0.0194 0.7092 0.7092
Schistosoma mansoni tubulin subunit alpha 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Brugia malayi Tubulin alpha-2 chain 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin alpha chain 0.0194 0.7092 0.6814
Brugia malayi Tubulin alpha-2 chain 0.0194 0.7092 0.6814
Mycobacterium ulcerans cell division protein FtsZ 0.006 0.0873 0.5
Trichomonas vaginalis tubulin, putative 0.0079 0.1724 0.0932
Schistosoma mansoni tubulin subunit alpha 0.0194 0.7092 0.6814
Mycobacterium leprae cell division protein FtsZ 0.006 0.0873 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0194 0.7092 0.6814
Brugia malayi alpha-tubulin 0.0194 0.7092 0.6814
Loa Loa (eye worm) alpha-tubulin 0.0194 0.7092 0.7092
Toxoplasma gondii alpha-tubulin I, putative 0.0194 0.7092 0.6814
Plasmodium falciparum tubulin epsilon chain, putative 0.0139 0.4532 0.4008
Loa Loa (eye worm) tubulin gamma chain 0.0139 0.4532 0.4532
Loa Loa (eye worm) tubulin alpha 2 0.0134 0.4285 0.4285
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0134 0.4285 0.3738
Loa Loa (eye worm) hypothetical protein 0.0134 0.4285 0.4285
Trypanosoma brucei tubulin gamma chain 0.0139 0.4532 0.4008
Loa Loa (eye worm) tubulin alpha-2 chain 0.0194 0.7092 0.7092
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin gamma 1 chain 0.0139 0.4532 0.4008
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Echinococcus multilocularis peroxisome assembly protein 26 0.0194 0.7092 0.6814
Leishmania major gamma-tubulin 0.0139 0.4532 0.4008
Giardia lamblia Delta tubulin 0.006 0.0873 0.017
Echinococcus granulosus tubulin alpha 0.0139 0.4532 0.4008
Plasmodium vivax tubulin alpha chain, putative 0.0194 0.7092 0.6814
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3556 0.2939
Brugia malayi Tubulin beta chain 0.0079 0.1724 0.0932
Entamoeba histolytica tubulin alpha chain, putative 0.0194 0.7092 0.6939
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.727 0.727
Loa Loa (eye worm) tubulin alpha chain 0.0194 0.7092 0.7092
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Brugia malayi tubulin alpha chain - mouse 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin alpha 1C chain 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin gamma chain, putative 0.0139 0.4532 0.4008
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0139 0.4532 0.4008
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin alpha 3 chain 0.0194 0.7092 0.6814
Trypanosoma cruzi tubulin gamma chain 0.0139 0.4532 0.4008
Echinococcus granulosus alpha tubulin 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin subunit TubB 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin alpha chain 0.0194 0.7092 0.6814
Trypanosoma brucei alpha tubulin 0.0194 0.7092 0.6814
Trypanosoma cruzi alpha tubulin, putative 0.0194 0.7092 0.6814
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.8392 0.8238
Plasmodium vivax tubulin gamma chain, putative 0.0139 0.4532 0.4008
Trypanosoma brucei epsilon tubulin 0.0139 0.4532 0.4008
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.3556 0.2939
Trypanosoma brucei alpha tubulin, putative 0.0079 0.1724 0.0932
Echinococcus multilocularis tubulin subunit TubB 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin alpha chain 0.0194 0.7092 0.6814
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.8392 0.8238
Trypanosoma cruzi epsilon tubulin, putative 0.0139 0.4532 0.4008
Echinococcus granulosus tubulin alpha chain 0.0194 0.7092 0.6814
Schistosoma mansoni alpha tubulin 0.0194 0.7092 0.6814
Echinococcus multilocularis Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Schistosoma mansoni alpha tubulin 0.0194 0.7092 0.6814
Trypanosoma brucei alpha tubulin 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0079 0.1724 0.0932
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.1622 0.082
Giardia lamblia Epsilon tubulin 0.006 0.0873 0.017
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0079 0.1724 0.0932
Loa Loa (eye worm) hypothetical protein 0.0116 0.3434 0.3434
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.3556 0.2939
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.3556 0.2939
Trichomonas vaginalis tubulin beta chain, putative 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin alpha 3 chain 0.0194 0.7092 0.6814
Loa Loa (eye worm) tubulin alpha 2 0.0134 0.4285 0.4285
Trichomonas vaginalis tubulin alpha chain, putative 0.0139 0.4532 0.4008
Brugia malayi Tubulin alpha chain 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin alpha chain 0.0194 0.7092 0.6814
Schistosoma mansoni alpha tubulin 0.0194 0.7092 0.6814
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.3556 0.3217
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.3556 0.2939
Echinococcus multilocularis tubulin alpha 0.0139 0.4532 0.4008
Entamoeba histolytica tubulin alpha-1 chain 0.0194 0.7092 0.6939
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.2435 0.2036
Trichomonas vaginalis tubulin gamma chain, putative 0.0139 0.4532 0.4008
Toxoplasma gondii alpha tubulin TUBA1 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0079 0.1724 0.0932
Echinococcus granulosus tubulin alpha chain 0.0194 0.7092 0.6814
Plasmodium falciparum alpha tubulin 1 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0079 0.1724 0.0932
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.1837 0.1056
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.1622 0.082
Schistosoma mansoni tubulin subunit gamma 0.0139 0.4532 0.4008
Loa Loa (eye worm) hypothetical protein 0.0077 0.1622 0.1622
Treponema pallidum cell division protein FtsZ 0.006 0.0873 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin gamma 1 chain 0.0139 0.4532 0.4008
Loa Loa (eye worm) tubulin alpha-3 chain 0.0116 0.3434 0.3434
Brugia malayi tubulin alpha-2 chain 0.0194 0.7092 0.6814
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.2901 0.2222
Plasmodium vivax tubulin alpha chain, putative 0.0194 0.7092 0.6814
Schistosoma mansoni tubulin subunit epsilon 0.0139 0.4532 0.4008
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.1622 0.082
Trypanosoma brucei alpha tubulin 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin alpha chain 0.0194 0.7092 0.6814
Entamoeba histolytica tubulin gamma chain 0.0139 0.4532 0.4244
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.8392 0.8238
Echinococcus multilocularis tubulin alpha chain 0.0194 0.7092 0.6814
Echinococcus granulosus Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0134 0.4285 0.4285
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.3393 0.3045
Trichomonas vaginalis tubulin, putative 0.0079 0.1724 0.0932
Trypanosoma brucei epsilon tubulin 0.0139 0.4532 0.4008
Echinococcus multilocularis tubulin alpha 1C chain 0.0194 0.7092 0.6814
Echinococcus multilocularis tubulin alpha 3 chain 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0116 0.3434 0.2805
Echinococcus multilocularis Tubulin alpha 1 chain 0.0194 0.7092 0.6814
Trypanosoma brucei epsilon tubulin 0.0139 0.4532 0.4008
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.006 0.0873 0.5
Echinococcus granulosus peroxisome assembly protein 26 0.0194 0.7092 0.6814
Giardia lamblia Alpha-tubulin 0.0194 0.7092 0.6868
Echinococcus granulosus tubulin alpha 1C chain 0.0194 0.7092 0.6814
Brugia malayi Tubulin gamma chain 0.0139 0.4532 0.4008
Schistosoma mansoni tubulin subunit alpha 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0079 0.1724 0.0932
Plasmodium falciparum tubulin gamma chain 0.0139 0.4532 0.4008
Onchocerca volvulus 0.0079 0.1724 0.5
Giardia lamblia Alpha-tubulin 0.0194 0.7092 0.6868
Leishmania major alpha tubulin 0.0194 0.7092 0.6814
Echinococcus granulosus tubulin alpha 1C chain 0.0194 0.7092 0.6814
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.1837 0.1056
Echinococcus granulosus tubulin epsilon chain 0.0139 0.4532 0.4008
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3556 0.2939
Echinococcus multilocularis tubulin epsilon chain 0.0139 0.4532 0.4008
Echinococcus multilocularis tubulin alpha chain 0.0194 0.7092 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.0194 0.7092 0.7092
Plasmodium falciparum alpha tubulin 2 0.0194 0.7092 0.6814
Loa Loa (eye worm) tubulin beta chain 0.006 0.0873 0.0873
Leishmania major epsilon tubulin, putative 0.0139 0.4532 0.4008
Echinococcus granulosus tubulin alpha 3 chain 0.0194 0.7092 0.6814
Trichomonas vaginalis tubulin epsilon chain, putative 0.0194 0.7092 0.6814
Echinococcus multilocularis hypothetical protein 0.0194 0.7092 0.6814
Trypanosoma cruzi epsilon tubulin, putative 0.0139 0.4532 0.4008
Entamoeba histolytica hypothetical protein 0.0094 0.2435 0.2036
Loa Loa (eye worm) hypothetical protein 0.0194 0.7092 0.7092

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 1.4 nM Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay ChEMBL. 23265894
IC50 (binding) = 0.036 uM Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells ChEMBL. 23265894

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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