Detailed information for compound 1728689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.407 | Formula: C19H17NO5S
  • H donors: 0 H acceptors: 2 LogP: 3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)c1csc2c1oc(cc2=O)N1CCOCC1
  • InChi: 1S/C19H17NO5S/c1-23-19(22)13-4-2-12(3-5-13)14-11-26-18-15(21)10-16(25-17(14)18)20-6-8-24-9-7-20/h2-5,10-11H,6-9H2,1H3
  • InChiKey: UREREYDEOPHVOB-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 gamma Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta Starlite/ChEMBL References
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 donovani phosphatidylinositol 3-kinase 2, 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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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 infantum 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
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
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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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 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
Leishmania mexicana phosphatidylinositol 3-kinase, putative 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
Trichomonas vaginalis phosphatidylinositol 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

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 %
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta 582 aa 491 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus neuroglian 0.0068 0.0166 0.0174
Loa Loa (eye worm) proteasome subunit beta type 1 0.0063 0.0117 0.0117
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.008 0.0319 0.0215
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0063 0.0117 0.0122
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0063 0.0117 0.0122
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.008 0.0319 0.0215
Echinococcus multilocularis proteasome subunit beta type 6 0.0063 0.0117 0.0122
Brugia malayi Proteasome A-type and B-type family protein 0.0841 0.953 0.9525
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0063 0.0117 0.0117
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0841 0.953 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0841 0.953 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0276 0.2689 0.2822
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0063 0.0117 0.0122
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.008 0.0319 0.0215
Entamoeba histolytica hypothetical protein 0.0415 0.4376 0.4525
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.5312 0.5519
Leishmania major phosphatidylinositol 3-kinase, putative 0.008 0.0319 0.0215
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0063 0.0117 0.0122
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0157 0.1255 0.1209
Loa Loa (eye worm) hypothetical protein 0.0075 0.0251 0.0251
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.008 0.0319 0.0215
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0157 0.1255 0.1209
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0063 0.0117 0.0122
Brugia malayi Immunoglobulin I-set domain containing protein 0.0075 0.0251 0.0137
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0063 0.0117 0.0122
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0297 0.2942 0.3001
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome subunit alpha type 2 0.0063 0.0117 0.0122
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0374 0.3877 0.3995
Loa Loa (eye worm) hypothetical protein 0.0085 0.0378 0.0378
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0063 0.0117 0.0122
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0063 0.0117 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0493 0.5312 0.5519
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.008 0.0319 0.0215
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0157 0.1255 0.1209
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0063 0.0117 0.0122
Echinococcus granulosus subfamily T1A non peptidase ue 0.0063 0.0117 0.0122
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0063 0.0117 0.0122
Loa Loa (eye worm) proteasome subunit beta type 2 0.0063 0.0117 0.0117
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0157 0.1255 0.1209
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0276 0.2689 0.2822
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0063 0.0117 0.0117
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.008 0.0319 0.0215
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0157 0.1255 0.1209
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0157 0.1255 0.1209
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0063 0.0117 0.0122
Echinococcus multilocularis proteasome subunit alpha type 6 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome subunit alpha type 6 0.0063 0.0117 0.0122
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.008 0.0319 0.0215
Loa Loa (eye worm) hypothetical protein 0.0075 0.0251 0.0251
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.008 0.0319 0.0335
Echinococcus multilocularis proteasome subunit alpha type 2 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0063 0.0117 0.0122
Onchocerca volvulus 0.0798 0.9004 0.9674
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0415 0.4376 0.4525
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0493 0.5312 0.5519
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.008 0.0319 0.0319
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0493 0.5312 0.5257
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.008 0.0319 0.0205
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0063 0.0117 0.0122
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0063 0.0117 0.0122
Loa Loa (eye worm) phosphatidylinositol 3 0.0624 0.6898 0.6898
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.008 0.0319 0.0215
Plasmodium falciparum phosphatidylinositol 3-kinase 0.008 0.0319 0.0215
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0841 0.953 1
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0063 0.0117 0.0122
Plasmodium falciparum proteasome subunit beta type-5 0.0841 0.953 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0063 0.0117 0.0122
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.5312 0.5519
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0474 0.5092 0.5285
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0841 0.953 1
Echinococcus multilocularis proteasome subunit beta type 7 0.0063 0.0117 0.0122
Onchocerca volvulus Tyrosine kinase homolog 0.0822 0.9303 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.008 0.0319 0.0335
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0157 0.1255 0.1316
Leishmania major proteasome beta 5 subunit, putative 0.0841 0.953 1
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0063 0.0117 0.0122
Echinococcus granulosus roundabout 2 0.0106 0.063 0.0661
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0071 0.0212 0.0223
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0096 0.0505 0.0413
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0063 0.0117 0.0117
Schistosoma mansoni cell adhesion molecule 0.0092 0.0464 0.0486
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.008 0.0319 0.0335
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0374 0.3877 0.3995
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0841 0.953 1
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0063 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0071 0.0212 0.0212
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0063 0.0117 0.0122
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0199 0.1754 0.1739
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.008 0.0319 0.0215
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0276 0.2689 0.2603
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0701 0.7834 0.822
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0063 0.0117 0.0122
Schistosoma mansoni phosphatidylinositol 4-kinase 0.008 0.0319 0.0335
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0063 0.0117 0.0122
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0493 0.5312 0.5519
Brugia malayi Fibronectin type III domain containing protein 0.0075 0.0251 0.0137
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome subunit beta t family 0.0063 0.0117 0.0122
Loa Loa (eye worm) hypothetical protein 0.0075 0.0251 0.0251
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0701 0.7834 0.822
Toxoplasma gondii proteasome subunit beta type, putative 0.0841 0.953 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0841 0.953 0.953
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0157 0.1255 0.1151
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0063 0.0117 0.0117
Echinococcus multilocularis neuroglian 0.0068 0.0166 0.0174
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0841 0.953 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0157 0.1255 0.1209
Loa Loa (eye worm) hypothetical protein 0.0276 0.2689 0.2689
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0063 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0085 0.0378 0.0378
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0841 0.953 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0701 0.7834 0.822
Schistosoma mansoni nephrin 0.0088 0.0418 0.0438
Echinococcus granulosus twitchin 0.0068 0.0166 0.0174
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome subunit beta type 7 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0063 0.0117 0.0122
Echinococcus granulosus proteasome prosome macropain 0.0841 0.953 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0063 0.0117 0.0122
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0493 0.5312 0.5519
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0841 0.953 1
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0063 0.0117 0.0117
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0063 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0217 0.1972 0.1972
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.008 0.0319 0.0215
Echinococcus multilocularis Zinc finger, PHD finger 0.008 0.0319 0.0335
Mycobacterium ulcerans proteasome PrcB 0.0841 0.953 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0841 0.953 1
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0063 0.0117 0.0122
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0208 0.1871 0.1775
Echinococcus granulosus Proteasome subunit alpha type 7 0.0063 0.0117 0.0122
Plasmodium vivax proteasome subunit beta type-5, putative 0.0841 0.953 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.008 0.0319 0.0215
Loa Loa (eye worm) proteasome subunit beta type 3 0.0063 0.0117 0.0117
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0063 0.0117 0.0117
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0139 0.1034 0.0975
Loa Loa (eye worm) PAS-3 protein 0.0063 0.0117 0.0117
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.008 0.0319 0.0335
Echinococcus granulosus proteasome subunit beta type 6 0.0063 0.0117 0.0122
Brugia malayi hypothetical protein 0.0075 0.0251 0.0137
Echinococcus multilocularis roundabout 2 0.0106 0.063 0.0661
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0063 0.0117 0.0122
Loa Loa (eye worm) phosphatidylinositol 3 0.0139 0.1034 0.1034
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0841 0.953 1
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0063 0.0117 0.0122
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0063 0.0117 0.0122
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.008 0.0319 0.0215
Echinococcus granulosus Proteasome subunit alpha beta 0.0063 0.0117 0.0122

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM Inhibition of PI3K p110delta (unknown origin) ChEMBL. 23410005
IC50 (binding) = 400 nM Inhibition of PI3K p110alpha (unknown origin) ChEMBL. 23410005
IC50 (binding) = 547 nM Inhibition of PI3K p110gamma (unknown origin) ChEMBL. 23410005
IC50 (binding) = 3600 nM Inhibition of PI3K p110beta (unknown origin) ChEMBL. 23410005

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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