Detailed information for compound 2100707

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.461 | Formula: C20H28N4O3
  • H donors: 3 H acceptors: 2 LogP: 1.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2c(nccc2cc1C)N[C@H]1CCNC[C@@H]1OCC1CCOCC1
  • InChi: 1S/C20H28N4O3/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)27-12-14-4-8-26-9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1
  • InChiKey: WQRNWMZRQPJCMQ-IRXDYDNUSA-N  

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 bromodomain containing 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Entamoeba histolytica bromodomain-containing 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
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
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
Loa Loa (eye worm) hypothetical 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
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
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
Trichomonas vaginalis bromodomain-containing protein, 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
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
Giardia lamblia Kinase, 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
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 conserved hypothetical 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
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
Neospora caninum bromodomain-containing protein, putative 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
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
Echinococcus multilocularis Bromodomain containing protein 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
Trypanosoma brucei AAA ATPase, putative 0.0076 0.6602 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0059 0.3163 0.3163
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0766 0.0766
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.3163 0.3163
Echinococcus multilocularis ATPase family AAA domain containing protein 2B 0.0076 0.6602 0.6602
Trypanosoma cruzi ATPase, putative 0.0064 0.4205 0.5
Giardia lamblia Kinase, putative 0.0044 0 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0092 1 1
Echinococcus granulosus bromodomain containing 2 0.0092 1 1
Leishmania major ATPase, putative 0.0064 0.4205 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0092 1 1
Toxoplasma gondii bromodomain-containing protein 0.0044 0 0.5
Echinococcus multilocularis bromodomain containing 2 0.0092 1 1
Entamoeba histolytica bromodomain-containing protein 0.0044 0 0.5
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0092 1 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.6602 0.6602
Trichomonas vaginalis bromodomain containing protein, putative 0.0059 0.3163 0.3163
Brugia malayi Bromodomain containing protein 0.0092 1 1
Entamoeba histolytica bromodomain-containing protein 0.0044 0 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0059 0.3163 0.3163
Onchocerca volvulus 0.0044 0 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0059 0.3163 0.3163
Loa Loa (eye worm) hypothetical protein 0.0092 1 1
Entamoeba histolytica bromodomain-containing protein 0.0044 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control ChEMBL. 26230603
IC50 (binding) = 4.9 Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis ChEMBL. 26230603

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.