Detailed information for compound 1757852

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.559 | Formula: C29H29N3O2
  • H donors: 0 H acceptors: 2 LogP: 4.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1cccc(c1)[C@@H]1C[C@H]2[C@@H](CN1C(=O)CCc1ccccc1)CON2C
  • InChi: 1S/C29H29N3O2/c1-31-27-17-28(25-9-5-8-24(16-25)23-13-10-22(18-30)11-14-23)32(19-26(27)20-34-31)29(33)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-28H,12,15,17,19-20H2,1H3/t26-,27-,28-/m0/s1
  • InChiKey: GOJGMXKXVVYBHN-KCHLEUMXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0131 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0131 1 1
Trypanosoma cruzi aldo-keto reductase 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0808 0.0808
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0093 0.5922 0.5922
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0131 1 1
Trypanosoma brucei prostaglandin f synthase 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus granulosus aldo keto reductase 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Schistosoma mansoni aldo-keto reductase 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0131 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0808 0.0808
Toxoplasma gondii aldose reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0808 0.0808
Mycobacterium ulcerans oxidoreductase 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Echinococcus multilocularis aldehyde reductase 0.0093 0.5922 0.5922
Echinococcus granulosus aldehyde reductase 0.0093 0.5922 0.5922
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Leishmania major prostaglandin f synthase, putative 0.0131 1 1
Echinococcus granulosus hypothetical protein 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0808 0.0808
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0808 0.0808
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Schistosoma mansoni aldo-keto reductase 0.0131 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0808 0.0808
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0808 0.0808
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0808 0.0808
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0038 0 0.5
Plasmodium falciparum aldehyde reductase, putative 0.0038 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0808 0.0808
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0131 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0131 1 1
Giardia lamblia Aldose reductase 0.0131 1 0.5
Onchocerca volvulus 0.0131 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0038 0 0.5
Giardia lamblia Aldose reductase 0.0131 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Plasmodium vivax aldehyde reductase, putative 0.0038 0 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Leishmania major aldo-keto reductase-like protein 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus granulosus aldo keto reductase 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Echinococcus granulosus aldo keto reductase 0.0131 1 1
Schistosoma mansoni pol-related 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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