Detailed information for compound 1602299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.926 | Formula: C23H18ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccccc1Cl)C)c1cc2c(s1)c1ccc(cc1OCC2)c1[nH]ncc1
  • InChi: 1S/C23H18ClN3O2S/c1-27(19-5-3-2-4-17(19)24)23(28)21-13-15-9-11-29-20-12-14(18-8-10-25-26-18)6-7-16(20)22(15)30-21/h2-8,10,12-13H,9,11H2,1H3,(H,25,26)
  • InChiKey: VYNINSZPZUFHMR-UHFFFAOYSA-N  


Substructure search Similarity search

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 beta 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
Loa Loa (eye worm) phosphatidylinositol 3 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 class, 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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, 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
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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family 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
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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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
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
Leishmania mexicana phosphatidylinositol 3-kinase, 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, 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) hypothetical protein 0.0125 0.2079 0.2079
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0208 0.4385 0.8676
Loa Loa (eye worm) isocitrate dehydrogenase 0.0411 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0312 0.7269 0.7269
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.005 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0411 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0411 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0411 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0411 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0411 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0411 1 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0107 0.1592 0.1592
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.007 0.0566 0.0299
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.007 0.0566 0.0566
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0337 0.7938 0.7938
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.0566 0.1121
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0411 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0411 1 1
Entamoeba histolytica hypothetical protein 0.0208 0.4385 0.8676
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0411 1 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0107 0.1592 0.1592
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0171 0.3359 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0411 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0083 0.0923 0.1827
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.007 0.0566 0.1121
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0411 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0232 0.5054 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0411 1 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.1502 0.1502
Loa Loa (eye worm) phosphatidylinositol 3 0.006 0.0275 0.0275
Echinococcus multilocularis isocitrate dehydrogenase 0.0411 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.0566 0.1121
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.005 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0195 0.4028 0.797
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.5054 0.5054
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0232 0.5054 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.1592 0.1592
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0411 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.007 0.0566 0.1121
Brugia malayi Isocitrate dehydrogenase 0.0411 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.005 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.5054 0.4914
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0222 0.4763 0.9424
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0411 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0232 0.5054 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0337 0.7938 0.7938
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.5054 0.4914
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0566 0.0566
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0411 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.5054 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.007 0.0566 0.1121
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0337 0.7938 0.7938
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0195 0.4028 0.797
Toxoplasma gondii isocitrate dehydrogenase 0.0411 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.1592 0.1592

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3 nM Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay ChEMBL. 21985639
Ki (binding) = 247 nM Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay ChEMBL. 21985639

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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