Detailed information for compound 946034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.496 | Formula: C26H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)c1ccc2c(c1)[C@H](Nc1ccccc1)C[C@@H](N2C(=O)C)C
  • InChi: 1S/C26H26N2O3/c1-17-15-24(27-22-7-5-4-6-8-22)23-16-21(13-14-25(23)28(17)18(2)29)19-9-11-20(12-10-19)26(30)31-3/h4-14,16-17,24,27H,15H2,1-3H3/t17-,24+/m0/s1
  • InChiKey: WNXYOMAVTPCODN-BXKMTCNYSA-N  

Network

Hover on a compound node to display the structore

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
Homo sapiens bromodomain containing 3 Starlite/ChEMBL References
Homo sapiens bromodomain containing 2 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
Echinococcus multilocularis Bromodomain containing protein 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
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 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
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
Brugia malayi Bromodomain containing protein 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
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 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
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 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
Loa Loa (eye worm) bromodomain containing protein 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 4, brd4, 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
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
Toxoplasma gondii 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 histone acetyltransferase gcn5, 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
Giardia lamblia Kinase, 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
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
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

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
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0573 0.2839 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0573 0.2839 0.2839
Leishmania major acetyl-CoA carboxylase, putative 0.1504 1 1
Echinococcus multilocularis bromodomain containing 2 0.0258 0.0417 0.0417
Trypanosoma brucei unspecified product 0.0377 0.1329 0.1329
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0573 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0573 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0257 0.0405 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0573 0.2839 0.5074
Leishmania major carboxylase, putative 0.0573 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0573 0.2839 0.2839
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0258 0.0417 0.0417
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1504 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0573 0.2839 0.2839
Echinococcus granulosus bromodomain containing 2 0.0258 0.0417 0.0417
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1089 0.6803 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.1504 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0573 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0257 0.0405 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0573 0.2839 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.0573 0.2839 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0258 0.0417 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0573 0.2839 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1504 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1089 0.6803 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1504 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.1504 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0258 0.0417 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0573 0.2839 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0573 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0573 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1452 0.9595 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0573 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0573 0.2839 0.5074
Trypanosoma cruzi acetyl-CoA carboxylase 0.0931 0.5594 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0573 0.2839 1
Chlamydia trachomatis biotin carboxylase 0.052 0.2433 1
Brugia malayi Carboxyl transferase domain containing protein 0.1452 0.9595 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0573 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0573 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.9 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 25249180
IC50 (binding) = 5.9 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 25249180
IC50 (binding) = 6 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 25249180

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.