Detailed information for compound 1862463

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.285 | Formula: C15H17Cl2N3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(Cc2cccnc2)c2nc(sc2c(c1O)C)N.Cl.Cl
  • InChi: 1S/C15H15N3O2S.2ClH/c1-8-12(19)13(20-2)10(6-9-4-3-5-17-7-9)11-14(8)21-15(16)18-11;;/h3-5,7,19H,6H2,1-2H3,(H2,16,18);2*1H
  • InChiKey: WPFSRMCRGPVUNJ-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
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Rattus norvegicus Thromboxane-A synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans cytochrome P450 56 Thromboxane-A synthase   533 aa 507 aa 22.9 %
Leishmania infantum cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 456 aa 22.4 %
Trypanosoma congolense cytochrome P450, putative Thromboxane-A synthase   533 aa 453 aa 20.3 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 544 aa 19.9 %
Trypanosoma brucei cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Loa Loa (eye worm) cytochrome P450 family protein Thromboxane-A synthase   533 aa 480 aa 20.8 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 448 aa 20.5 %
Dictyostelium discoideum cytochrome P450 family protein Thromboxane-A synthase   533 aa 530 aa 22.6 %
Leishmania donovani cytochrome p450-like protein Thromboxane-A synthase   533 aa 473 aa 22.2 %
Leishmania mexicana cytochrome p450-like protein Thromboxane-A synthase   533 aa 469 aa 22.0 %
Onchocerca volvulus Thromboxane-A synthase   533 aa 507 aa 21.7 %
Trypanosoma cruzi cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.7 %
Trypanosoma brucei gambiense cytochrome P450, putative Thromboxane-A synthase   533 aa 450 aa 20.9 %
Leishmania major cytochrome p450-like protein Thromboxane-A synthase   533 aa 468 aa 22.0 %
Leishmania braziliensis cytochrome p450-like protein Thromboxane-A synthase   533 aa 477 aa 20.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3668 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3668 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.3668 1 1
Schistosoma mansoni isocitrate dehydrogenase 0.0446 0.097 0.097
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0446 0.097 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0446 0.097 0.086
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0446 0.097 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3668 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.3668 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.3668 1 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.012 0.012
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3668 1 1
Brugia malayi Isocitrate dehydrogenase 0.3668 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.3668 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.3668 1 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.3668 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.3668 1 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0446 0.097 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0446 0.097 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0446 0.097 0.097
Schistosoma mansoni unc-13 (munc13) 0.0446 0.097 0.097
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.3668 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0446 0.097 0.086
Trypanosoma brucei isocitrate dehydrogenase, putative 0.3668 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.3668 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0446 0.097 0.086
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.3668 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3668 1 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0446 0.097 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0446 0.097 0.086
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3668 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.3668 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.11 uM Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (functional) = 0.17 uM Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529
IC50 (functional) > 100 uM Inhibitory activity against the production of prostaglandin E2 (PGE2) in glycogen-induced peritoneal cells of rat ChEMBL. 7932529

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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