Detailed information for compound 1754425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.379 | Formula: C21H17N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccccc1)C(=O)Nc1ccc2c(c1)nc(o2)c1ccncc1
  • InChi: 1S/C21H17N3O2/c1-14(15-5-3-2-4-6-15)20(25)23-17-7-8-19-18(13-17)24-21(26-19)16-9-11-22-12-10-16/h2-14H,1H3,(H,23,25)
  • InChiKey: HEVUROULBIHFRC-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
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
Leishmania braziliensis guanosine monophosphate reductase, putative 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
Wolbachia endosymbiont of Brugia malayi IMP 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
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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein 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
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 guanosine monophosphate reductase 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
Trypanosoma brucei GMP reductase 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
Mycobacterium ulcerans inosine 5'-monophosphate 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
Trypanosoma congolense GMP reductase 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
Trypanosoma cruzi 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
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 inosine-5'-monophosphate dehydrogenase, putative 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 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
Leishmania braziliensis 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
Trypanosoma cruzi GMP reductase 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
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 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

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 inosine-5-monophosphate dehydrogenase 0.0232075 0.701835 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0102881 0.243648 0.347159
Loa Loa (eye worm) NHE-3 0.00377644 0.0127136 0.0181149
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0227259 0.684756 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0232075 0.701835 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0232075 0.701835 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0227259 0.684756 0.5
Loa Loa (eye worm) hypothetical protein 0.00377644 0.0127136 0.0181149
Brugia malayi Cytochrome P450 family protein 0.00410903 0.0245087 0.0349208
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0232075 0.701835 0.701835
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.00377644 0.0127136 0.0181149
Loa Loa (eye worm) cytochrome P450 family protein 0.00410903 0.0245087 0.0349208
Echinococcus granulosus sodium:hydrogen exchanger 0.00377644 0.0127136 0.0127136
Loa Loa (eye worm) IMP dehydrogenase 1 0.0232075 0.701835 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.00377644 0.0127136 0.0127136
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0102881 0.243648 0.347159
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.00377644 0.0127136 0.0127136
Toxoplasma gondii IMP dehydrogenas 0.0232075 0.701835 0.5
Brugia malayi GMP reductase 0.0102881 0.243648 0.347159
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.00377644 0.0127136 0.0127136
Leishmania major guanosine monophosphate reductase 0.0232075 0.701835 0.5
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.00355087 0.00471384 0.00471384
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.00377644 0.0127136 0.0127136
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.00377644 0.0127136 0.0127136
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0232075 0.701835 0.5
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0232075 0.701835 0.701835
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0232075 0.701835 0.5
Echinococcus granulosus sodium:hydrogen exchanger 0.00377644 0.0127136 0.0127136
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.00377644 0.0127136 0.0127136
Loa Loa (eye worm) hypothetical protein 0.00377644 0.0127136 0.0181149
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0232075 0.701835 0.5
Loa Loa (eye worm) GMP reductase 0.0102881 0.243648 0.347159
Echinococcus multilocularis sodium:hydrogen exchanger 0.00377644 0.0127136 0.0127136
Schistosoma mansoni neuropeptide receptor 0.0316148 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.00377644 0.0127136 0.0127136
Echinococcus multilocularis neuropeptide receptor 0.0316148 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 0.00377644 0.0127136 0.0127136
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.00377644 0.0127136 0.0181149
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0227259 0.684756 0.961281
Loa Loa (eye worm) sodium/hydrogen exchanger 0.00377644 0.0127136 0.0181149
Trypanosoma cruzi GMP reductase 0.0232075 0.701835 0.5
Trypanosoma cruzi GMP reductase 0.0232075 0.701835 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0124378 0.319889 0.13412
Schistosoma mansoni sodium/hydrogen exchanger 0.00377644 0.0127136 0.0127136
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0232075 0.701835 0.701835
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.00355087 0.00471384 0.00471384
Echinococcus granulosus neuropeptide receptor 0.0316148 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0232075 0.701835 1
Echinococcus multilocularis G protein coupled receptor 139 0.0316148 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0232075 0.701835 0.5
Giardia lamblia Sodium/hydrogen exchanger 3 0.00377644 0.0127136 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0232075 0.701835 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0232075 0.701835 1
Trypanosoma brucei GMP reductase 0.0232075 0.701835 0.5
Loa Loa (eye worm) hypothetical protein 0.00377644 0.0127136 0.0181149
Onchocerca volvulus Putative GMP reductase 0.0102881 0.243648 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.5 uM Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptosporidium parvum IMPDH ChEMBL. 23668331
IC50 (functional) = AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F ChEMBL. No reference
IC50 (functional) = AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment G ChEMBL. No reference
IC50 (binding) = 120 nM Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay ChEMBL. 23668331
IC50 (binding) = 130 nM Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA ChEMBL. 23668331
IC50 (binding) > 5 uM Inhibition of human IMPDH2 ChEMBL. 23668331
Inhibition (binding) Compound was evaluated for the inhibition of human FECH at 10uM MMV_PBOX. No reference
Inhibition (functional) = 3.75 % AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment C ChEMBL. No reference
Inhibition (functional) ~ 75 % AntiToxoplasma gondii activity data Inhibition of plaque forming efficiency (%) Experiment B ChEMBL. No reference
Inhibition (functional) = 100 % AntiToxoplasma gondii activity data Inhibition of plaque forming efficiency (%) Experiment A ChEMBL. No reference
Inhibition (functional) = 1.05 uM AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment E ChEMBL. No reference
Inhibition (functional) = 62.59 uM AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment D ChEMBL. No reference
Ratio EC50 (functional) = 1.9 Selectivity ratio of EC50 for wild-type Toxoplasma gondii to EC50 for Toxoplasma gondii expressing Cryptosporidium parvum IMPDH ChEMBL. 23668331

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23 23668331

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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