Detailed information for compound 262133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.484 | Formula: C25H25N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(cc(c2cc1c1cnco1)O)c1ccc2c(c1)C(CCC2)N(C)C
  • InChi: 1S/C25H25N3O3/c1-28(2)22-6-4-5-15-7-8-16(9-17(15)22)20-11-23(29)18-10-19(25-13-26-14-31-25)24(30-3)12-21(18)27-20/h7-14,22H,4-6H2,1-3H3,(H,27,29)
  • InChiKey: MYASTKRFIDHEBN-UHFFFAOYSA-N  


Substructure search Similarity search

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
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
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
Loa Loa (eye worm) IMP dehydrogenase 1 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
Neospora caninum hypothetical protein 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
Leishmania braziliensis guanosine monophosphate reductase, 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
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 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
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase 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
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], 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
Cryptosporidium parvum 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
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
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase 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
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative 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
Trypanosoma congolense 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
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 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
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
Leishmania mexicana inosine-5-monophosphate dehydrogenase 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
Trypanosoma cruzi GMP reductase 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
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 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 brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, 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
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 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 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
Leishmania mexicana guanosine monophosphate 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 guanosine nucleotide biosynthesis 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
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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0257 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0257 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0121 0.3451 0.1639
Brugia malayi nuclear receptor RXR 0.0136 0.4153 0.2534
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0095 0.2168 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0257 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0257 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0136 0.4153 0.2534
Echinococcus granulosus ecdysone induced protein 78C 0.0257 1 1
Trypanosoma brucei GMP reductase 0.0095 0.2168 0.5
Brugia malayi Nuclear hormone receptor E75 0.0121 0.3451 0.1639
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0121 0.3451 0.1639
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0121 0.3451 0.1639
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0095 0.2168 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0257 1 1
Brugia malayi Nuclear hormone receptor E75 0.0121 0.3451 0.1639
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0257 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0257 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Echinococcus multilocularis FTZ F1 alpha 0.0257 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0257 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0257 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.4153 0.2534
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0136 0.4153 0.2534
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0257 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0136 0.4153 0.2534
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Brugia malayi nuclear receptor NHR-67 0.0121 0.3451 0.1639
Brugia malayi hypothetical protein 0.0121 0.3451 0.1639
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.2168 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Loa Loa (eye worm) DR-78 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0257 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0257 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0257 1 1
Brugia malayi ecdysone receptor 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0257 1 1
Brugia malayi hypothetical protein 0.0136 0.4153 0.2534
Echinococcus multilocularis nuclear receptor nhr 48 0.0121 0.3451 0.1639
Echinococcus multilocularis ecdysone induced protein 78C 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Schistosoma mansoni nuclear hormone receptor 0.0121 0.3451 0.1639
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0257 1 1
Schistosoma mansoni zinc finger protein 0.0121 0.3451 0.1639
Schistosoma mansoni nuclear receptor 0.0121 0.3451 0.1639
Trypanosoma cruzi GMP reductase 0.0095 0.2168 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0121 0.3451 0.1639
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.3451 0.1639
Brugia malayi conserved hypotetical protein 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.2534
Brugia malayi photoreceptor-specific nuclear receptor 0.0257 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0257 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0121 0.3451 0.1639
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0257 1 1
Brugia malayi tailless protein 0.0121 0.3451 0.1639
Schistosoma mansoni nuclear hormone receptor 0.0121 0.3451 0.1639
Schistosoma mansoni thyroid hormone receptor 0.0257 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0121 0.3451 0.1639
Loa Loa (eye worm) nuclear hormone receptor 0.0121 0.3451 0.1639
Brugia malayi nuclear receptor NHR-88 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0121 0.3451 0.1639
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0095 0.2168 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0121 0.3451 0.1639
Schistosoma mansoni nuclear hormone receptor 0.0257 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0257 1 1
Brugia malayi nuclear receptor NHR-88 0.0257 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0257 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0257 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0257 1 1
Brugia malayi steroid hormone receptor 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.2168 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0095 0.2168 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0257 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0257 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0095 0.2168 1
Brugia malayi nuclear receptor RXR 0.0121 0.3451 0.1639
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0121 0.3451 0.1639
Schistosoma mansoni steroid hormone receptor ad4bp 0.0257 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0257 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0136 0.4153 0.2534
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Schistosoma mansoni thyroid hormone receptor 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0089 0.1897 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0257 1 1
Schistosoma mansoni nuclear receptor 0.0121 0.3451 0.1639
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0257 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0121 0.3451 0.1639
Schistosoma mansoni retinoic acid receptor RXR 0.0257 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.2534
Schistosoma mansoni coup transcription factor 0.0257 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.2534
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0257 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0257 1 1
Brugia malayi nuclear hormone receptor 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.4153 0.2534
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.2534
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0257 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.3451 0.1639
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0257 1 1
Echinococcus granulosus FTZ F1 alpha 0.0257 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0257 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0089 0.1897 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0257 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0121 0.3451 0.1639
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0257 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0257 1 1
Leishmania major guanosine monophosphate reductase 0.0095 0.2168 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0121 0.3451 0.1639
Brugia malayi nuclear hormone receptor 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0136 0.4153 0.2534
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.2168 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0095 0.2168 1
Brugia malayi hypothetical protein 0.0121 0.3451 0.1639
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0121 0.3451 0.1639
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0257 1 1
Brugia malayi hypothetical protein 0.0136 0.4153 0.2534
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Toxoplasma gondii IMP dehydrogenas 0.0095 0.2168 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0121 0.3451 0.1639
Onchocerca volvulus 0.0257 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0121 0.3451 0.1639
Loa Loa (eye worm) hypothetical protein 0.0121 0.3451 0.1639
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0136 0.4153 0.2534
Trypanosoma cruzi GMP reductase 0.0095 0.2168 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0257 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0257 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.015 uM Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II ChEMBL. 12565969
IC50 (binding) = 0.015 uM Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II ChEMBL. 12565969
IC50 (functional) = 0.37 uM Inhibitory activity against proliferation of CEM cell line ChEMBL. 12565969
IC50 (functional) = 0.37 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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