Detailed information for compound 262321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.472 | Formula: C24H24N4O3
  • H donors: 1 H acceptors: 3 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(cc(c2cc1c1cnco1)O)c1ccc(cc1)N1CCN(CC1)C
  • InChi: 1S/C24H24N4O3/c1-27-7-9-28(10-8-27)17-5-3-16(4-6-17)20-12-22(29)18-11-19(24-14-25-15-31-24)23(30-2)13-21(18)26-20/h3-6,11-15H,7-10H2,1-2H3,(H,26,29)
  • InChiKey: NNEAOHPGJJQMAT-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
Homo sapiens IMP (inosine 5'-monophosphate) dehydrogenase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 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
Leishmania donovani inosine-5'-monophosphate 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
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative 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
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase 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
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 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
Babesia bovis inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase 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
Mycobacterium ulcerans 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
Trypanosoma congolense GMP reductase 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
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
Schistosoma mansoni 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
Candida albicans guanosine nucleotide biosynthesis 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
Candida albicans N terminus of 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
Trypanosoma cruzi 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
Leishmania mexicana guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase 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 leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 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
Neospora caninum hypothetical protein 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
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative 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
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 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
Plasmodium yoelii inosine-5'-monophosphate dehydrogenase 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
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 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 GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 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
Plasmodium vivax 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
Leishmania donovani 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
Leishmania major carbonic anhydrase family protein, putative 0.1666 0.7031 0.7039
Echinococcus multilocularis carbonic anhydrase 0.0989 0.4091 0.3968
Trypanosoma brucei carbonic anhydrase-like protein 0.2348 0.999 1
Trypanosoma cruzi GMP reductase 0.0095 0.021 0.021
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0989 0.4091 0.3968
Entamoeba histolytica carbonic anhydrase, putative 0.1666 0.7031 1
Onchocerca volvulus 0.0235 0.0819 1
Leishmania major guanosine monophosphate reductase 0.0095 0.021 0.021
Mycobacterium ulcerans transferase 0.0078 0.0136 0.0185
Echinococcus granulosus carbonic anhydrase 0.0989 0.4091 0.4005
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0095 0.021 0.045
Leishmania major carbonic anhydrase-like protein 0.2348 0.999 1
Echinococcus multilocularis carbonic anhydrase 0.0989 0.4091 0.3968
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0095 0.021 0.0061
Schistosoma mansoni carbonic anhydrase 0.1666 0.7031 0.6975
Schistosoma mansoni carbonic anhydrase-related 0.0989 0.4091 0.3968
Mycobacterium ulcerans carbonic anhydrase 0.1666 0.7031 0.9545
Trichomonas vaginalis conserved hypothetical protein 0.1743 0.7367 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2348 0.999 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0095 0.021 0.0278
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.005 0.0014 0.0031
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0095 0.021 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2348 0.999 0.9989
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2348 0.999 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2348 0.999 1
Trypanosoma brucei GMP reductase 0.0095 0.021 0.021
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0895 0.3685 0.7912
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0989 0.4091 0.3964
Schistosoma mansoni carbonic anhydrase-related 0.0989 0.4091 0.3968
Echinococcus granulosus carbonic anhydrase II 0.2348 0.999 1
Loa Loa (eye worm) hypothetical protein 0.0989 0.4091 0.3964
Mycobacterium leprae PROBABLE TRANSFERASE 0.0078 0.0136 0.0174
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.021 0.021
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0989 0.4091 0.3968
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0089 0.0185 0.0252
Schistosoma mansoni hypothetical protein 0.0989 0.4091 0.3968
Loa Loa (eye worm) carbonic anhydrase 3 0.2348 0.999 0.9989
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0271 0.0977 0.2097
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0095 0.021 0.0285
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0989 0.4091 0.3968
Loa Loa (eye worm) hypothetical protein 0.0989 0.4091 0.3964
Echinococcus granulosus carbonic anhydrase 0.0989 0.4091 0.4005
Trypanosoma cruzi GMP reductase 0.0095 0.021 0.021
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2348 0.999 1
Schistosoma mansoni carbonic anhydrase-related 0.0989 0.4091 0.3968
Trichomonas vaginalis conserved hypothetical protein 0.1743 0.7367 1
Schistosoma mansoni carbonic anhydrase 0.0989 0.4091 0.3968
Entamoeba histolytica ankyrin, putative 0.0081 0.015 0.0213
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0989 0.4091 0.3968
Leishmania major inosine-5-monophosphate dehydrogenase 0.0095 0.021 0.021
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.021 0.021
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0089 0.0185 0.5
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0081 0.015 0.7138
Mycobacterium ulcerans carbonic anhydrase 0.1743 0.7367 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2348 0.999 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1119 0.4658 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1042 0.4323 0.928
Toxoplasma gondii hypothetical protein 0.0989 0.4091 1
Echinococcus multilocularis carbonic anhydrase 0.0989 0.4091 0.3968
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0081 0.015 0.0322
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0095 0.021 0.021
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0989 0.4091 0.3968
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2348 0.999 1
Plasmodium falciparum carbonic anhydrase 0.0989 0.4091 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.021 0.021
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1666 0.7031 1
Mycobacterium leprae Probable transmembrane transport protein 0.0271 0.0977 0.1372
Onchocerca volvulus Putative sulfate transporter 0.0235 0.0819 1
Echinococcus multilocularis carbonic anhydrase II 0.2348 0.999 1
Echinococcus granulosus carbonic anhydrase 0.0989 0.4091 0.4005
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0081 0.015 0.7138
Entamoeba histolytica acetyltransferase, putative 0.0081 0.015 0.0213

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.053 uM Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II ChEMBL. 12565969
IC50 (binding) = 0.053 uM Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II ChEMBL. 12565969
IC50 (functional) = 2.2 uM Inhibitory activity against proliferation of CEM cell line ChEMBL. 12565969
IC50 (functional) = 2.2 uM Inhibitory activity against proliferation of CEM cell line ChEMBL. 12565969

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12565969

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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