Detailed information for compound 916537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.985 | Formula: C24H17ClN2O5S2
  • H donors: 3 H acceptors: 4 LogP: 5.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1C(=S)S/C(=C\c2ccc(c(c2)O)O)/C1=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
  • InChi: 1S/C24H17ClN2O5S2/c25-15-2-6-17(7-3-15)32-18-8-4-16(5-9-18)26-22(30)13-27-23(31)21(34-24(27)33)12-14-1-10-19(28)20(29)11-14/h1-12,28-29H,13H2,(H,26,30)/b21-12-
  • InChiKey: ZFXMQLUPFQGBOL-MTJSOVHGSA-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
Escherichia coli 1-deoxy-D-xylulose 5-phosphate reductoisomerase Starlite/ChEMBL References
Thermus thermophilus Malate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Leishmania major cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Entamoeba histolytica malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium yoelii 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate and lactate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Leishmania mexicana cytosolic malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Echinococcus granulosus cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trypanosoma cruzi cytosolic malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Echinococcus multilocularis cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Brugia malayi Malate dehydrogenase, cytoplasmic Get druggable targets OG5_127410 All targets in OG5_127410
Schistosoma mansoni malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Babesia bovis 1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate and lactate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Plasmodium knowlesi 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate and lactate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Chlamydia trachomatis malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trypanosoma brucei gambiense cytosolic malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Neospora caninum 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Echinococcus granulosus cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Giardia lamblia Malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Mycobacterium ulcerans malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Trypanosoma cruzi cytosolic malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate and lactate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Schistosoma japonicum ko:K00026 malate dehydrogenase [EC1.1.1.37B], putative Get druggable targets OG5_127410 All targets in OG5_127410
Leishmania braziliensis cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Theileria parva 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Trypanosoma congolense cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Plasmodium berghei 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Echinococcus multilocularis cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trichomonas vaginalis malate dehydrogenase, putative Get druggable targets OG5_127410 All targets in OG5_127410
Schistosoma mansoni malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Loa Loa (eye worm) malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Trypanosoma brucei cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Leishmania infantum cytosolic malate dehydrogenase Get druggable targets OG5_127410 All targets in OG5_127410
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis malate dehydrogenase 1b Malate dehydrogenase   327 aa 353 aa 23.8 %
Entamoeba histolytica malate dehydrogenase, putative Malate dehydrogenase   327 aa 315 aa 43.5 %
Brugia malayi lactate dehydrogenase. Malate dehydrogenase   327 aa 345 aa 22.6 %
Loa Loa (eye worm) hypothetical protein Malate dehydrogenase   327 aa 342 aa 21.6 %
Onchocerca volvulus Malate dehydrogenase   327 aa 341 aa 22.6 %
Schistosoma mansoni malate dehydrogenase Malate dehydrogenase   327 aa 367 aa 21.8 %
Echinococcus granulosus malate dehydrogenase 1b Malate dehydrogenase   327 aa 364 aa 24.2 %
Echinococcus multilocularis L lactate dehydrogenase B chain Malate dehydrogenase   327 aa 267 aa 22.1 %
Onchocerca volvulus Malate dehydrogenase   327 aa 322 aa 53.7 %
Echinococcus granulosus L lactate dehydrogenase B chain Malate dehydrogenase   327 aa 267 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0051 0.0597 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0051 0.0597 1
Schistosoma mansoni malate dehydrogenase 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Leishmania major cytosolic malate dehydrogenase 0.0051 0.0597 1
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.0375 0.6279
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 1 1
Entamoeba histolytica malate dehydrogenase, putative 0.0051 0.0597 1
Loa Loa (eye worm) malate dehydrogenase 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0051 0.0597 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0051 0.0597 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0051 0.0597 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 1 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 1 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0125 0.2076 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Giardia lamblia Malate dehydrogenase 0.0051 0.0597 0.5
Schistosoma mansoni malate dehydrogenase 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.052 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0051 0.0597 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0051 0.0597 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0051 0.0597 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0051 0.0597 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0051 0.0597 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0051 0.0597 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry ChEMBL. 24890653
IC50 (binding) = 3.2 uM Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100 ChEMBL. 24890653
Inhibition (binding) < 5 % Inhibition of His-tagged Escherichia coli DXR at 20 uM pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in presence of 0.01% Triton X100 ChEMBL. 24890653
Inhibition (binding) < 5 % Inhibition of Thermus flavus MDH at 50 uM pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in presence of 0.01% Triton X100 by UV-Vis spectrophotometry ChEMBL. 24890653
Inhibition (binding) = 41 % Inhibition of His-tagged Escherichia coli DXR at 6 uM pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH ChEMBL. 24890653
Inhibition (binding) = 64 % Inhibition of His-tagged Escherichia coli DXR at 6 uM pre-incubated for 2 mins before reaction initiation in absence of 160 uM NADPH ChEMBL. 24890653

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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