Detailed information for compound 1930266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.275 | Formula: C18H12BrN3O4S
  • H donors: 1 H acceptors: 5 LogP: 3.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)N1C(=O)CC(C1=O)Sc1nnc(o1)c1ccccc1O
  • InChi: 1S/C18H12BrN3O4S/c19-10-5-7-11(8-6-10)22-15(24)9-14(17(22)25)27-18-21-20-16(26-18)12-3-1-2-4-13(12)23/h1-8,14,23H,9H2
  • InChiKey: RRTRYLVVJXCDTO-UHFFFAOYSA-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
Saccharomyces cerevisiae Rtt109p Starlite/ChEMBL References
Homo sapiens E1A binding protein p300 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04498 E1A/CREB-binding protein, putative Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus multilocularis CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Schistosoma mansoni CREB-binding protein 2 Get druggable targets OG5_129174 All targets in OG5_129174
Schistosoma japonicum IPR011071,Polysaccharide lyase family 8-like, C-terminal,domain-containing Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus multilocularis CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129174 All targets in OG5_129174
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) Get druggable targets OG5_129174 All targets in OG5_129174
Candida albicans Regulation of mitochondrial network Get druggable targets OG5_136567 All targets in OG5_136567
Echinococcus granulosus CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus granulosus CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Brugia malayi TAZ zinc finger family protein Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus granulosus CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus multilocularis CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus granulosus CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174
Schistosoma japonicum CREB-binding protein, putative Get druggable targets OG5_129174 All targets in OG5_129174
Schistosoma japonicum Protein cbp-1, putative Get druggable targets OG5_129174 All targets in OG5_129174
Loa Loa (eye worm) CBP-B Get druggable targets OG5_129174 All targets in OG5_129174
Echinococcus multilocularis CREB binding protein Get druggable targets OG5_129174 All targets in OG5_129174

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
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.023 1 0.5
Echinococcus granulosus CREB binding protein 0.023 1 1
Schistosoma mansoni CREB-binding protein 2 0.023 1 0.5
Loa Loa (eye worm) CBP-B 0.0192 0.783 1
Echinococcus multilocularis CREB binding protein 0.0191 0.7768 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of thiol reactivity with La protein (unknown origin) using 13C labeled compound assessed as protein reactivity by ALARM NMR in presence of 20 mM DTT ChEMBL. 25634295
Activity (binding) Induction of thiol reactivity with La protein (unknown origin) using 13C labeled compound assessed as protein reactivity by ALARM NMR ChEMBL. 25634295
Activity (binding) Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 assessed as H3K56 acetylated product at 125 uM after 45 mins by Slot bolt inhibiton assay ChEMBL. 25634295
Activity (binding) Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting in presence of 1 mM DTT ChEMBL. 25634295
Activity (binding) Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 assessed as H3K27 acetylated product at 125 uM after 45 mins by Slot bolt inhibiton assay ChEMBL. 25634295
IC50 (binding) = 3.7 uM Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting ChEMBL. 25634295
IC50 (binding) = 3.9 uM Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting ChEMBL. 25634295
IC50 (binding) = 13 uM Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay ChEMBL. 25634295
IC50 (binding) = 15 uM Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay ChEMBL. 25634295
IC50 (binding) = 27 uM Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting ChEMBL. 25634295

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.