Detailed information for compound 1606107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.502 | Formula: C25H29NO4
  • H donors: 0 H acceptors: 0 LogP: 5.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c3C[C@@H]4CCCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC
  • InChi: 1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h10-13,15H,5-9,14H2,1-4H3/t15-/m0/s1
  • InChiKey: LTUGUGXKMMPGRF-HNNXBMFYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2846 0.2929 1
Chlamydia trachomatis biotin carboxylase 0.2584 0.2529 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2846 0.2929 0.292
Brugia malayi Carboxyl transferase domain containing protein 0.7209 0.96 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2846 0.2929 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2846 0.2929 0.2839
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.7471 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1274 0.0527 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.7471 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5406 0.6844 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.7471 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2846 0.2929 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2846 0.2929 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2846 0.2929 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2846 0.2929 0.5074
Trypanosoma cruzi acetyl-CoA carboxylase 0.4625 0.565 1
Schistosoma mansoni pyruvate carboxylase 0.2846 0.2929 0.292
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.7209 0.96 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1012 0.0127 0.0114
Leishmania major acetyl-CoA carboxylase, putative 0.7471 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1012 0.0127 0.0114
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5406 0.6844 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.7471 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2846 0.2929 0.292
Trichomonas vaginalis STE family protein kinase 0.0938 0.0012 1
Trichomonas vaginalis STE family protein kinase 0.0938 0.0012 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2846 0.2929 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2846 0.2929 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1274 0.0527 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2846 0.2929 0.292
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2846 0.2929 1
Toxoplasma gondii pyruvate carboxylase 0.2846 0.2929 0.2839
Trichomonas vaginalis STE family protein kinase 0.0938 0.0012 1
Trypanosoma brucei acetyl-CoA carboxylase 0.7471 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1012 0.0127 0.0114
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2846 0.2929 1
Trichomonas vaginalis STE family protein kinase 0.0938 0.0012 1
Mycobacterium ulcerans pyruvate carboxylase 0.2846 0.2929 1
Trypanosoma brucei unspecified product 0.1871 0.1439 0.1329
Leishmania major carboxylase, putative 0.2846 0.2929 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2846 0.2929 0.292
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2846 0.2929 0.5074

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) < 0.001 uM Antiproliferative activity against human HL60 cells after 72 hrs by SRB assay ChEMBL. 22417638
GI50 (functional) = 0.06 uM Antiproliferative activity against human A549 cells after 72 hrs by MTT assay ChEMBL. 22417638

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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