Detailed information for compound 1718733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.875 | Formula: C20H23ClN4O3
  • H donors: 3 H acceptors: 2 LogP: 2.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C(/c1cccc(c1)C(NC(=O)Nc1ccc(c(c1)C(=O)N)Cl)(C)C)\C
  • InChi: 1S/C20H23ClN4O3/c1-12(25-28-4)13-6-5-7-14(10-13)20(2,3)24-19(27)23-15-8-9-17(21)16(11-15)18(22)26/h5-11H,1-4H3,(H2,22,26)(H2,23,24,27)/b25-12+
  • InChiKey: WXGRHLURVURBAO-BRJLIKDPSA-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
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Loa Loa (eye worm) IMP dehydrogenase 1 Get druggable targets OG5_126887 All targets in OG5_126887
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Babesia bovis inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium knowlesi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma mansoni inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium yoelii inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Toxoplasma gondii IMP dehydrogenas Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein Get druggable targets OG5_126887 All targets in OG5_126887
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma congolense GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei GMP reductase 0.0136355 0.291506 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0136355 0.291506 0.813405
Entamoeba histolytica hypothetical protein 0.0167409 0.358378 0.5
Schistosoma mansoni hypothetical protein 0.000108061 0.000208378 0.000208378
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0136355 0.291506 0.5
Trypanosoma cruzi GMP reductase 0.0136355 0.291506 0.5
Echinococcus granulosus kelch protein 10 0.000107916 0.000205258 0.000205694
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0167409 0.358378 0.359139
Brugia malayi Kelch motif family protein 0.000108061 0.000208378 0.000581449
Echinococcus multilocularis kelch protein 12 0.000108061 0.000208378 0.000208378
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.00617284 0.130806 0.364995
Echinococcus granulosus kelch protein 12 0.000108061 0.000208378 0.000208821
Echinococcus multilocularis kelch protein 10 0.000107916 0.000205258 0.000205258
Leishmania major inosine-5-monophosphate dehydrogenase 0.0136355 0.291506 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0167409 0.358378 0.358378
Schistosoma mansoni hypothetical protein 0.000108061 0.000208378 0.000208378
Loa Loa (eye worm) kelch domain-containing protein family protein 0.000108061 0.000208378 0.000714834
Loa Loa (eye worm) IMP dehydrogenase 1 0.0136355 0.291506 1
Onchocerca volvulus Putative GMP reductase 0.00617284 0.130806 1
Echinococcus granulosus kelch protein 3 0.000108061 0.000208378 0.000208821
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.291506 0.5
Entamoeba histolytica hypothetical protein 0.0167409 0.358378 0.5
Schistosoma mansoni hypothetical protein 0.000107916 0.000205258 0.000205258
Brugia malayi GMP reductase 0.00617284 0.130806 0.364995
Schistosoma mansoni hypothetical protein 0.000108061 0.000208378 0.000208378
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.00746269 0.158581 0.172839
Entamoeba histolytica hypothetical protein 0.0167409 0.358378 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.00617284 0.130806 0.364995
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.291506 0.5
Echinococcus multilocularis kelch protein 3 0.000108061 0.000208378 0.000208378
Schistosoma mansoni hypothetical protein 0.000107916 0.000205258 0.000205258
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0136355 0.291506 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0167409 0.358378 0.358378
Trypanosoma cruzi GMP reductase 0.0136355 0.291506 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0136355 0.291506 0.291506
Brugia malayi BTB/POZ domain containing protein 0.000108061 0.000208378 0.000581449
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.291506 0.5
Brugia malayi Kelch motif family protein 0.000108061 0.000208378 0.000581449
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.291506 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0136355 0.291506 1
Echinococcus granulosus kelch ECH associated protein 1 0.0464386 0.997881 1
Loa Loa (eye worm) ring canal kelch protein 0.000108061 0.000208378 0.000714834
Schistosoma mansoni hypothetical protein 0.000107916 0.000205258 0.000205258
Loa Loa (eye worm) GMP reductase 0.00617284 0.130806 0.448725
Brugia malayi Kelch-like protein X 0.000108061 0.000208378 0.000581449
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0136355 0.291506 0.291506
Echinococcus multilocularis ectoderm neural cortex protein 1 0.000108061 0.000208378 0.000208378
Loa Loa (eye worm) Klhl5 protein 0.000108061 0.000208378 0.000714834
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0136355 0.291506 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.0464386 0.997881 1
Brugia malayi hypothetical protein 0.0167409 0.358378 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.0464386 0.997881 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0464386 0.997881 0.997881
Echinococcus granulosus ectoderm neural cortex protein 1 0.000108061 0.000208378 0.000208821
Echinococcus multilocularis kelch protein 18 0.000108061 0.000208378 0.000208378
Leishmania major guanosine monophosphate reductase 0.0136355 0.291506 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0136355 0.291506 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0136355 0.291506 1
Schistosoma mansoni hypothetical protein 0.0167409 0.358378 0.358378
Entamoeba histolytica hypothetical protein 0.0167409 0.358378 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0136355 0.291506 0.292125
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0136355 0.291506 0.5
Schistosoma mansoni hypothetical protein 0.000108061 0.000208378 0.000208378
Echinococcus multilocularis Kelch repeat type 1 0.046537 1 1
Echinococcus granulosus kelch protein 18 0.000108061 0.000208378 0.000208821
Schistosoma mansoni hypothetical protein 0.046537 1 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0464386 0.997881 0.997881
Toxoplasma gondii IMP dehydrogenas 0.0136355 0.291506 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.2 uM Antiparasitic activity against Toxoplasma gondii expressing Cryptosporidium parvum IMPDH and co-expressing yellow fluorescent protein infected to human TERT immobilized human foreskin fibroblasts assessed as parasite growth inhibition for 6 to 7 days by fluorescence based assay ChEMBL. 22950983
EC50 (ADMET) > 25 uM Toxicity against wild type Toxoplasma gondii expressing yellow fluorescent protein infected in human TERT immobilized human foreskin fibroblasts assessed as parasite growth inhibition for 6 to 7 days by fluorescence based assay ChEMBL. 22950983
IC50 (binding) = 5 nM Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay ChEMBL. 22950983
IC50 (binding) = 5 nM Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay ChEMBL. 22950983

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23 22950983

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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