Detailed information for compound 1589818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.406 | Formula: C22H20N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(C)n(c(c1c1ccc(cc1)C#N)C)Cc1ccccc1
  • InChi: 1S/C22H20N2O2/c1-15-20(19-11-9-17(13-23)10-12-19)21(22(25)26-3)16(2)24(15)14-18-7-5-4-6-8-18/h4-12H,14H2,1-3H3
  • InChiKey: JUXWNWZQJCZNMT-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 androgen receptor Starlite/ChEMBL References

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
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Echinococcus granulosus muscleblind protein 0.0156 0.4396 0.4396
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Loa Loa (eye worm) oxidoreductase 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0342 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0099 0.2701 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Onchocerca volvulus 0.0342 1 1
Entamoeba histolytica aldose reductase, putative 0.0342 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0342 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0099 0.2701 0.2701
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0342 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0342 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0342 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus multilocularis muscleblind protein 0.0156 0.4396 0.4396
Trypanosoma brucei aldo-keto reductase, putative 0.0342 1 1
Loa Loa (eye worm) oxidoreductase 0.0342 1 1
Loa Loa (eye worm) oxidoreductase 0.0342 1 1
Echinococcus multilocularis aldehyde reductase 0.0243 0.7024 0.7024
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0243 0.7024 0.5922
Plasmodium falciparum aldo-keto reductase, putative 0.0099 0.2701 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Mycobacterium ulcerans oxidoreductase 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Brugia malayi NADH-dependent xylose reductase 0.0099 0.2701 0.2701
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus granulosus aldehyde reductase 0.0243 0.7024 0.7024
Loa Loa (eye worm) oxidoreductase 0.0342 1 1
Schistosoma mansoni pol-related 0.0342 1 1
Trypanosoma brucei prostaglandin f synthase 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 1 1
Toxoplasma gondii aldose reductase, putative 0.0342 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Echinococcus granulosus aldo keto reductase 0.0342 1 1
Echinococcus granulosus aldo keto reductase 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Giardia lamblia Aldose reductase 0.0342 1 0.5
Onchocerca volvulus 0.0342 1 1
Brugia malayi Muscleblind-like protein 0.0156 0.4396 0.4396
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0342 1 1
Echinococcus multilocularis aldo keto reductase 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Entamoeba histolytica aldose reductase, putative 0.0342 1 1
Schistosoma mansoni potassium channel beta 0.0099 0.2701 0.2701
Plasmodium vivax aldehyde reductase, putative 0.0099 0.2701 0.5
Leishmania major prostaglandin f synthase, putative 0.0342 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0099 0.2701 0.2701
Echinococcus granulosus hypothetical protein 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Echinococcus multilocularis aldo keto reductase 0.0342 1 1
Onchocerca volvulus 0.0342 1 1
Giardia lamblia Aldose reductase 0.0342 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Loa Loa (eye worm) oxidoreductase 0.0342 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0342 1 1
Onchocerca volvulus 0.0099 0.2701 0.2701
Loa Loa (eye worm) hypothetical protein 0.0156 0.4396 0.4396
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0342 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0099 0.2701 0.2701
Schistosoma mansoni aldo-keto reductase 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.4396 0.4396
Onchocerca volvulus 0.0342 1 1
Echinococcus multilocularis aldo keto reductase 0.0342 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0099 0.2701 0.5
Onchocerca volvulus 0.0342 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0342 1 1
Leishmania major aldo-keto reductase-like protein 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0099 0.2701 0.2701
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus granulosus aldo keto reductase 0.0342 1 1
Trypanosoma cruzi aldo-keto reductase 0.0342 1 1
Schistosoma mansoni aldo-keto reductase 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Echinococcus multilocularis aldo keto reductase 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0342 1 1
Entamoeba histolytica aldose reductase, putative 0.0342 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0342 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0342 1 1
Echinococcus multilocularis muscleblind protein 1 0.0156 0.4396 0.4396
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0342 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0099 0.2701 0.2701
Onchocerca volvulus 0.0342 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10 uM Agonist activity at human androgen receptor expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay ChEMBL. 22094279
IC50 (binding) = 0.027 uM Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs ChEMBL. 22094279
IC50 (functional) = 0.27 uM Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay ChEMBL. 22094279

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

1 literature reference was collected for this gene.

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