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

Hover on a compound node to display the structore

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
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0093 0.5922 0.5922
Giardia lamblia Aldose reductase 0.0131 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0808 0.0808
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trypanosoma cruzi aldo-keto reductase 0.0131 1 1
Echinococcus granulosus aldo keto reductase 0.0131 1 1
Echinococcus multilocularis 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
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Schistosoma mansoni aldo-keto reductase 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 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
Plasmodium falciparum aldo-keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Plasmodium vivax aldehyde reductase, putative 0.0038 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0808 0.0808
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0808 0.0808
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0808 0.0808
Leishmania major prostaglandin f synthase, putative 0.0131 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0131 1 1
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0808 0.0808
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Schistosoma mansoni aldo-keto reductase 0.0131 1 1
Echinococcus multilocularis aldehyde reductase 0.0093 0.5922 0.5922
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 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
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0131 1 1
Toxoplasma gondii aldose reductase, putative 0.0131 1 1
Echinococcus granulosus aldehyde reductase 0.0093 0.5922 0.5922
Trichomonas vaginalis aldo/keto reductase, putative 0.0131 1 1
Mycobacterium ulcerans oxidoreductase 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0131 1 1
Leishmania major aldo-keto reductase-like protein 0.0131 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0131 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0131 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0131 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Entamoeba histolytica aldose reductase, putative 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 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 granulosus aldo keto reductase 0.0131 1 1
Onchocerca volvulus 0.0131 1 1
Echinococcus granulosus aldo keto reductase 0.0131 1 1
Loa Loa (eye worm) oxidoreductase 0.0131 1 1
Giardia lamblia Aldose reductase 0.0131 1 0.5
Onchocerca volvulus 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
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0038 0 0.5
Echinococcus multilocularis aldo keto reductase 0.0131 1 1
Trypanosoma brucei prostaglandin f synthase 0.0131 1 1
Echinococcus granulosus 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 granulosus hypothetical protein 0.0131 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 1 1
Schistosoma mansoni pol-related 0.0131 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.