Detailed information for compound 1852931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.211 | Formula: C17H13Cl2N3
  • H donors: 1 H acceptors: 2 LogP: 5.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)c1ccnc(n1)Nc1cccc(c1)C
  • InChi: 1S/C17H13Cl2N3/c1-11-3-2-4-13(9-11)21-17-20-8-7-16(22-17)14-6-5-12(18)10-15(14)19/h2-10H,1H3,(H,20,21,22)
  • InChiKey: LKICMQMHZFJRET-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 alpha Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania donovani 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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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 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
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
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 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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 3-kinase catalytic subunit gamma, 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
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
Trypanosoma cruzi 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
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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0118 0.1155 0.1716
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0118 0.1155 0.1155
Loa Loa (eye worm) phosphatidylinositol 3 0.0103 0.0835 0.0835
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0374 0.6728 0.6728
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0146 0.1771 0.2632
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0321 0.5574 0.8284
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0525 1 1
Echinococcus multilocularis geminin 0.0188 0.2676 0.2676
Toxoplasma gondii isocitrate dehydrogenase 0.0525 1 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.024 0.3803 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0525 1 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0199 0.2925 0.2925
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.036 0.6409 0.9525
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0374 0.6728 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0478 0.8992 0.8992
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0374 0.6728 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0525 1 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0199 0.2925 0.2925
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.1155 0.1716
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.1155 0.1155
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0525 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0525 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0525 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.1155 0.1716
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0199 0.2925 0.2925
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0199 0.2925 0.2925
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0478 0.8992 0.8992
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.1482 0.0329
Schistosoma mansoni hypothetical protein 0.0188 0.2676 0.2676
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0525 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0525 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0293 0.4958 0.7368
Echinococcus multilocularis isocitrate dehydrogenase 0.0525 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0118 0.1155 0.1716
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0525 1 1
Brugia malayi Isocitrate dehydrogenase 0.0525 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.2397 0.2397
Toxoplasma gondii isocitrate dehydrogenase 0.0525 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0525 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.1482 0.0329
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0118 0.1155 0.1155
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0293 0.4958 0.7368
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.1155 0.1716
Loa Loa (eye worm) phosphatidylinositol 3 0.0425 0.7837 0.7837
Echinococcus granulosus geminin 0.0188 0.2676 0.2676
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0118 0.1155 0.1155
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0374 0.6728 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0525 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0478 0.8992 0.8992
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0525 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0374 0.6728 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0374 0.6728 0.6728
Schistosoma mansoni hypothetical protein 0.0188 0.2676 0.2676
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0525 1 1
Entamoeba histolytica hypothetical protein 0.0321 0.5574 0.8284
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0103 0.0835 0.0835
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0525 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.1482 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0374 0.6728 0.6728
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0525 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.1482 0.0329

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.5622 Inhibition of human PI3Kgamma ChEMBL. No reference
IC50 (binding) = 274 nM Inhibition of human PI3Kgamma ChEMBL. No reference
IC50 (binding) = 813 nM Inhibition of human PI3Kalpha ChEMBL. No reference
IC50 (binding) = 851 nM Inhibition of human PI3Kbeta ChEMBL. No reference
IC50 (functional) = 18.45 uM Anticancer activity against human A549 cells by MTT assay ChEMBL. No reference
IC50 (functional) = 248.63 uM Anticancer activity against human MCF7 cells by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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