Detailed information for compound 2003760

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 579.649 | Formula: C32H33N7O4
  • H donors: 1 H acceptors: 4 LogP: 4.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(Cc2ccc(cc2)c2ccccc2c2[nH]oc(=O)n2)c(=O)n(c2n1ncn2)[C@@H]1CC[C@]2(CC1)ON=C(C2)C
  • InChi: 1S/C32H33N7O4/c1-3-6-27-26(17-21-9-11-22(12-10-21)24-7-4-5-8-25(24)28-35-31(41)42-37-28)29(40)38(30-33-19-34-39(27)30)23-13-15-32(16-14-23)18-20(2)36-43-32/h4-5,7-12,19,23H,3,6,13-18H2,1-2H3,(H,35,37,41)/t23-,32-
  • InChiKey: LYLXXEAJJBHHSN-FVQXVRMNSA-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 solute carrier family 33 (acetyl-CoA transporter), member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Acetyl-coenzyme A transporter 1, putative Get druggable targets OG5_128203 All targets in OG5_128203
Neospora caninum acetyl-CoA transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Candida albicans acetyl coenzyme A transporter Get druggable targets OG5_128203 All targets in OG5_128203
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum Acetyl-coenzyme A transporter 1, putative Get druggable targets OG5_128203 All targets in OG5_128203
Brugia malayi Protein C21B10.09 in chromosome II Get druggable targets OG5_128203 All targets in OG5_128203
Plasmodium yoelii Drosophila melanogaster SD08430p Get druggable targets OG5_128203 All targets in OG5_128203
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum expressed protein Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter Get druggable targets OG5_128203 All targets in OG5_128203
Babesia bovis acetylCoA transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Toxoplasma gondii Acetyl-coenzyme A transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Theileria parva hypothetical protein Get druggable targets OG5_128203 All targets in OG5_128203
Plasmodium berghei acetyl-CoA transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Candida albicans acetyl coenzyme A transporter Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum Uncharacterized membrane protein YBR220C, putative Get druggable targets OG5_128203 All targets in OG5_128203
Plasmodium knowlesi acetyl-CoA transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Brugia malayi Protein C21B10.09 in chromosome II Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum Acetyl-coenzyme A transporter 1, putative Get druggable targets OG5_128203 All targets in OG5_128203
Plasmodium falciparum acetyl-CoA transporter, putative Get druggable targets OG5_128203 All targets in OG5_128203
Echinococcus multilocularis solute carrier family 33 Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum Acetyl-coenzyme A transporter 1, putative Get druggable targets OG5_128203 All targets in OG5_128203
Schistosoma japonicum ko:K03372 MFS transporter, PAT family, solute carrier family 33 (acetyl-CoA, putative Get druggable targets OG5_128203 All targets in OG5_128203
Echinococcus granulosus solute carrier family 33 Get druggable targets OG5_128203 All targets in OG5_128203
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128203 All targets in OG5_128203

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 solute carrier family 33 (acetyl-CoA transporter 0.0073 0.5 0.5
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter 0.0073 0.5 0.5
Echinococcus granulosus solute carrier family 33 0.0073 0.5 0.5
Brugia malayi Protein C21B10.09 in chromosome II 0.0073 0.5 0.5
Toxoplasma gondii Acetyl-coenzyme A transporter, putative 0.0073 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.5 0.5
Echinococcus multilocularis solute carrier family 33 0.0073 0.5 0.5
Plasmodium falciparum acetyl-CoA transporter, putative 0.0073 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.7 nM BindingDB_Patents: Binding Assay. The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 µg) in the presence of AT1 membrane and test compound. ChEMBL. No reference

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

No literature references available for this target.

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