Detailed information for compound 1462717

Basic information

Technical information
  • TDR Targets ID: 1462717
  • Name: Oprea1_152902
  • MW: 252.311 | Formula: C16H16N2O
  • H donors: 1 H acceptors: 1 LogP: 2.5 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(Nc2c(N1C)cccc2)c1ccccc1
  • InChi: 1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3
  • InChiKey: FHOSJKIPIAZPJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • A2210/0093032
  • ChemDiv1_026123
  • Maybridge3_004339
  • IDI1_015726

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain containing 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus granulosus bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis histone acetyltransferase gcn5, putative Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma mansoni bromodomain-containing protein 3 brd3 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Toxoplasma gondii bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Giardia lamblia Kinase, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Onchocerca volvulus Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma japonicum ko:K08871 bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Neospora caninum bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
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
Echinococcus multilocularis aldo keto reductase 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0048 0.002 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Echinococcus multilocularis aldo keto reductase 0.0165 1 1
Schistosoma mansoni pol-related 0.0165 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0165 1 1
Onchocerca volvulus 0.0165 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0048 0.002 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus granulosus aldehyde reductase 0.0118 0.5931 0.5922
Trypanosoma brucei prostaglandin f synthase 0.0165 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0165 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0165 1 1
Echinococcus granulosus aldo keto reductase 0.0165 1 1
Loa Loa (eye worm) oxidoreductase 0.0165 1 1
Trypanosoma cruzi aldo-keto reductase 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus multilocularis aldehyde reductase 0.0118 0.5931 0.5922
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.0485 0.0485
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Plasmodium vivax aldehyde reductase, putative 0.0048 0.002 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Schistosoma mansoni aldo-keto reductase 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Echinococcus granulosus hypothetical protein 0.0165 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0165 1 1
Trichomonas vaginalis bromodomain containing protein, putative 0.0053 0.0485 0.0485
Echinococcus multilocularis bromodomain containing 2 0.0086 0.3254 0.3241
Leishmania major aldo-keto reductase-like protein 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Loa Loa (eye worm) oxidoreductase 0.0165 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0048 0.002 0.002
Mycobacterium leprae Conserved hypothetical protein 0.0118 0.5931 0.5922
Onchocerca volvulus 0.0165 1 1
Giardia lamblia Aldose reductase 0.0165 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.002 0.002
Echinococcus granulosus bromodomain containing 2 0.0086 0.3254 0.3241
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0485 0.0485
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0165 1 1
Mycobacterium ulcerans oxidoreductase 0.0165 1 1
Giardia lamblia Aldose reductase 0.0165 1 0.5
Onchocerca volvulus 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0048 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0086 0.3254 0.3241
Loa Loa (eye worm) oxidoreductase 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0165 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0165 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Loa Loa (eye worm) oxidoreductase 0.0165 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0165 1 1
Echinococcus granulosus aldo keto reductase 0.0165 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.0485 0.0485
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0086 0.3254 0.3241
Loa Loa (eye worm) oxidoreductase 0.0165 1 1
Toxoplasma gondii aldose reductase, putative 0.0165 1 1
Echinococcus multilocularis aldo keto reductase 0.0165 1 1
Entamoeba histolytica aldose reductase, putative 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Onchocerca volvulus 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0048 0.002 0.002
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0165 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.3254 0.3254
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Echinococcus granulosus aldo keto reductase 0.0165 1 1
Onchocerca volvulus 0.0165 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0048 0.002 0.5
Schistosoma mansoni aldo-keto reductase 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Leishmania major prostaglandin f synthase, putative 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0048 0.002 0.002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Echinococcus multilocularis aldo keto reductase 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Entamoeba histolytica aldose reductase, putative 0.0165 1 1
Brugia malayi Bromodomain containing protein 0.0086 0.3254 0.3241
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.0485 0.0485
Brugia malayi Bromodomain containing protein 0.0086 0.3254 0.3241
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.3254 0.3254
Onchocerca volvulus 0.0165 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0165 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0165 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0165 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0165 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0165 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0165 1 1
Entamoeba histolytica aldose reductase, putative 0.0165 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to BRD1 (unknown origin) by thermal shift assay ChEMBL. 24767840
Delta Tm (binding) = 1.7 degrees C Binding affinity to His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) at 50 uM by thermal shift assay ChEMBL. 24767840
Delta Tm (binding) = 2.8 degrees C Binding affinity to His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) at 100 uM by thermal shift assay ChEMBL. 24767840
Delta Tm (binding) = 4.3 degrees C Binding affinity to His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) at 200 uM by thermal shift assay ChEMBL. 24767840
IC50 (binding) = 7.5 uM Displacement of histone peptide from His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) by alpha-screen assay ChEMBL. 24767840
Inhibition (binding) = 99 % Displacement of histone peptide from His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) at 50 uM by alpha-screen assay ChEMBL. 24767840

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.

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