Detailed information for compound 1146768

Basic information

Technical information
  • TDR Targets ID: 1146768
  • Name: N-[3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2 -yl]-4-fluorobenzenesulfonamide
  • MW: 454.474 | Formula: C22H19FN4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1)OC)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-13H,1-2H3,(H,24,25)(H,26,27)
  • InChiKey: IKCRYIPVXLGUJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl]-4-fluoro-benzenesulfonamide
  • N-[3-[(3,5-dimethoxyphenyl)amino]-2-quinoxalinyl]-4-fluorobenzenesulfonamide
  • ZINC01885975
  • ZINC02361761
  • STOCK4S-16706

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 gamma 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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 kinase, 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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, 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
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
Loa Loa (eye worm) hypothetical protein 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 infantum 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
Trypanosoma cruzi 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta 582 aa 491 aa 25.2 %
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) phosphatidylinositol 3 0.0139 0.091 0.091
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0278 0.3045 0.4795
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0091 0.0172 0.5
Brugia malayi Cytochrome P450 family protein 0.0166 0.1327 0.1327
Schistosoma mansoni serine/threonine protein kinase 0.0544 0.714 0.747
Loa Loa (eye worm) phosphatidylinositol 3 0.0624 0.8368 0.8368
Leishmania major cytochrome p450-like protein 0.0091 0.0172 0.0565
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0278 0.3045 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0157 0.119 0.3908
Entamoeba histolytica hypothetical protein 0.0415 0.5161 0.7228
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0415 0.5161 0.7228
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0091 0.0172 0.0271
Echinococcus multilocularis ubiquitin specific protease 41 0.0278 0.3045 0.3186
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0199 0.1825 0.2556
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0091 0.0172 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0278 0.3045 0.3186
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0493 0.6351 0.6351
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0091 0.0172 0.5
Brugia malayi phosphoinositide-dependent protein kinase I 0.0544 0.714 0.714
Loa Loa (eye worm) hypothetical protein 0.0276 0.3015 0.3015
Echinococcus granulosus cytochrome P450 2K1 0.0091 0.0172 0.018
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0091 0.0172 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0297 0.3336 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0091 0.0172 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0157 0.119 0.119
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0091 0.0172 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0278 0.3045 0.3186
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0278 0.3045 0.3186
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0208 0.1974 0.1974
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0091 0.0172 0.5
Trypanosoma brucei cytochrome P450, putative 0.0166 0.1327 0.4358
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0157 0.119 0.1667
Loa Loa (eye worm) cytochrome P450 family protein 0.0166 0.1327 0.1327
Trichomonas vaginalis AGC family protein kinase 0.0544 0.714 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0091 0.0172 0.0271
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0157 0.119 0.1874
Loa Loa (eye worm) cytochrome P450 family protein 0.0176 0.1473 0.1473
Leishmania major cytochrome p450-like protein 0.0166 0.1327 0.4358
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.008 0 0.5
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0544 0.714 0.747
Trichomonas vaginalis conserved hypothetical protein 0.0278 0.3045 0.4265
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0276 0.3015 0.3154
Trypanosoma cruzi cytochrome P450, putative 0.0166 0.1327 0.209
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0157 0.119 0.1667
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0091 0.0172 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0091 0.0172 0.5
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0276 0.3015 0.3154
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0157 0.119 0.1667
Entamoeba histolytica protein kinase, putative 0.0544 0.714 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.008 0 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0278 0.3045 0.3186
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0701 0.9558 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0091 0.0172 0.0271
Schistosoma mansoni cytochrome P450 0.0091 0.0172 0.018
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0278 0.3045 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0139 0.091 0.1432
Schistosoma mansoni hypothetical protein 0.0091 0.0172 0.018
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0091 0.0172 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0493 0.6351 0.8895
Brugia malayi Cytochrome P450 family protein 0.0176 0.1473 0.1473
Loa Loa (eye worm) follicle stimulating hormone receptor 0.073 1 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0091 0.0172 0.0565
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0493 0.6351 0.8895
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0091 0.0172 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.2102 0.2102
Echinococcus granulosus ubiquitin specific protease 41 0.0278 0.3045 0.3186
Brugia malayi Protein kinase domain containing protein 0.0544 0.714 0.714
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0091 0.0172 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0157 0.119 0.1245
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0091 0.0172 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0278 0.3045 0.4265
Mycobacterium leprae putative cytochrome p450 0.0091 0.0172 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0091 0.0172 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0278 0.3045 0.9063
Loa Loa (eye worm) cytochrome P450 0.0091 0.0172 0.0172
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0544 0.714 0.714
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0493 0.6351 0.8895
Trichomonas vaginalis AGC family protein kinase 0.0544 0.714 1
Mycobacterium leprae Conserved hypothetical protein 0.0091 0.0172 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0157 0.119 0.1667
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0091 0.0172 0.0565
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0276 0.3015 0.3015
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0091 0.0172 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0091 0.0172 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0701 0.9558 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0278 0.3045 0.4795
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0278 0.3045 0.3186
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0091 0.0172 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0157 0.119 0.1667
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0166 0.1327 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0091 0.0172 0.5
Loa Loa (eye worm) CYP4Cod1 0.0166 0.1327 0.1327
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0374 0.4526 0.6339
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.6351 1
Echinococcus multilocularis 0.0091 0.0172 0.018
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0474 0.607 0.8502
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.6351 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.3045 0.3045
Leishmania major cytochrome p450-like protein 0.0091 0.0172 0.0565
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0278 0.3045 0.3186
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0544 0.714 0.714
Brugia malayi Cytochrome P450 family protein 0.0091 0.0172 0.0172
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0091 0.0172 0.5
Trichomonas vaginalis AGC family protein kinase 0.0544 0.714 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0493 0.6351 0.8895
Loa Loa (eye worm) cytochrome P450 family protein 0.0166 0.1327 0.1327
Brugia malayi cytochrome P450 0.0091 0.0172 0.0172
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0091 0.0172 0.5
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0278 0.3045 0.3045
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0374 0.4526 0.6339
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0091 0.0172 0.5
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0544 0.714 0.747
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0278 0.3045 0.4265
Brugia malayi Cytochrome P450 family protein 0.0166 0.1327 0.1327
Trypanosoma cruzi cytochrome P450, putative 0.0166 0.1327 0.209
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0278 0.3045 0.4265
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0701 0.9558 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 90 nM Inhibition of p110delta ChEMBL. 20081827
IC50 (binding) = 400 nM Inhibition of p110alpha ChEMBL. 20081827
IC50 (binding) = 10000 nM Inhibition of p110beta ChEMBL. 20081827
IC50 (binding) = 10000 nM Inhibition of p110gamma ChEMBL. 20081827
IC50 (binding) = 0.09 uM Inhibition of PI3Kdelta ChEMBL. 22924688
IC50 (binding) = 0.09 uM Inhibition of N-terminal 6x-his-tagged human recombinant PIK3Cdelta (431 to 600 residues) expressed in Sdf9 cells using diC8-PIP2 incubated for 1 hr by transcreener ADP Assay LITERATURE. 27644332

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

3 literature references were collected for this gene.

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