Detailed information for compound 1783254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.817 | Formula: C19H17ClN4O2
  • H donors: 3 H acceptors: 4 LogP: 3.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[C@H](Nc1nc(cnc1N)c1cccc(c1)C(=O)O)C
  • InChi: 1S/C19H17ClN4O2/c1-11(12-5-7-15(20)8-6-12)23-18-17(21)22-10-16(24-18)13-3-2-4-14(9-13)19(25)26/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
  • InChiKey: QSCTUHMIAWVPOA-LLVKDONJSA-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
Homo sapiens lactate dehydrogenase C Starlite/ChEMBL References
Homo sapiens lactate dehydrogenase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase protein Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum ko:K00016 L-lactate dehydrogenase [EC1.1.1.27], putative Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum L-lactate dehydrogenase B chain, putative Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania donovani malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium berghei L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum ko:K00016 L-lactate dehydrogenase [EC1.1.1.27], putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium berghei malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii lactate dehydrogenase LDH1 Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium falciparum L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania braziliensis malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus L lactate dehydrogenase B chain Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis L lactate dehydrogenase B chain Get druggable targets OG5_126911 All targets in OG5_126911
Entamoeba histolytica malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium knowlesi L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus L lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania major malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Theileria parva L-lactate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii malate dehydrogenase MDH Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase protein Get druggable targets OG5_126911 All targets in OG5_126911
Neospora caninum Malate dehydrogenase (EC 1.1.1.37), related Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium vivax malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Neospora caninum Malate dehydrogenase (EC 1.1.1.37), related Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum L-lactate dehydrogenase A chain, putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma mansoni malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Neospora caninum Malate dehydrogenase (NAD) (EC 1.1.1.37) (Precursor), related Get druggable targets OG5_126911 All targets in OG5_126911
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium yoelii malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania infantum malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium knowlesi malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium hominis malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium falciparum malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Babesia bovis lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis L lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium vivax lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii lactate dehydrogenase LDH2 Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium parvum malate dehydrogenase, adjacent gene encodes predicted lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Brugia malayi lactate dehydrogenase. Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania mexicana malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium hominis lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium yoelii l-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium parvum lactate dehydrogenase, adjacent gene encodes predicted malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum lactate dehydrogenase, putative lactate dehydrogenase C 332 aa 307 aa 29.6 %
Entamoeba histolytica malate dehydrogenase, putative lactate dehydrogenase B 334 aa 300 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0043 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0111 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0111 1 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Leishmania major malate dehydrogenase, putative 0.0111 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0111 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.0111 1 0.5
Toxoplasma gondii lactate dehydrogenase LDH1 0.0111 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Chlamydia trachomatis malate dehydrogenase 0.0043 0 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0111 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0043 0 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0111 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0043 0 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0043 0 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0043 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0111 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0043 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0 0.5
Echinococcus granulosus L lactate dehydrogenase 0.0068 0.3641 0.3641
Trypanosoma brucei cytosolic malate dehydrogenase 0.0043 0 0.5
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0111 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Plasmodium falciparum malate dehydrogenase 0.0111 1 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0111 1 1
Giardia lamblia Malate dehydrogenase 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Mycobacterium ulcerans malate dehydrogenase 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0111 1 1
Trypanosoma brucei malate dehydrogenase-related 0.0043 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0 0.5
Plasmodium vivax lactate dehydrogenase 0.0111 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0111 1 1
Echinococcus multilocularis L lactate dehydrogenase 0.0068 0.3641 0.3641
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0043 0 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0111 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0111 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0111 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay ChEMBL. 24012183
IC50 (binding) = 5 uM Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in Escherichia coli using pyruvate as substrate assessed as disappearance of NADH after 10 mins by fluorescence assay ChEMBL. 24012183
Kd (binding) = 5 uM Binding affinity to human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis in presence of NADH ChEMBL. 24012183

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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