Detailed information for compound 653287

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.306 | Formula: C21H22BrNO6
  • H donors: 1 H acceptors: 2 LogP: 2.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOC(=C1C(=NC2=C(C1c1cc3OCOc3cc1Br)C(=O)CCC2)C)O
  • InChi: 1S/C21H22BrNO6/c1-11-18(21(25)27-7-6-26-2)19(20-14(23-11)4-3-5-15(20)24)12-8-16-17(9-13(12)22)29-10-28-16/h8-9,19,25H,3-7,10H2,1-2H3
  • InChiKey: MTLAELNAVRWQCD-UHFFFAOYSA-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
Brugia malayi Carboxyl transferase domain containing protein 0.0468 0.8237 1
Echinococcus multilocularis geminin 0.0205 0.3114 0.3114
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0185 0.2726 0.2726
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0185 0.2726 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0066 0.0411 0.0411
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0118 0.0144
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0066 0.0411 0.0479
Trypanosoma brucei acetyl-CoA carboxylase 0.0485 0.8567 1
Chlamydia trachomatis biotin carboxylase 0.0168 0.2395 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0066 0.0411 0.0411
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4538 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0066 0.0411 0.1506
Echinococcus granulosus geminin 0.0205 0.3114 0.3114
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0185 0.2726 0.3182
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0825
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0185 0.2726 0.3182
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0185 0.2726 0.3182
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0485 0.8567 0.8567
Toxoplasma gondii pyruvate carboxylase 0.0185 0.2726 0.3182
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0066 0.0411 0.0825
Trypanosoma cruzi acetyl-CoA carboxylase 0.03 0.4973 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0118 0.0144
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0066 0.0411 0.0479
Leishmania major acetyl-CoA carboxylase, putative 0.0485 0.8567 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0185 0.2726 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0066 0.0411 0.0479
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0185 0.2726 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0351 0.596 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0066 0.0411 0.1506
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0825
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0185 0.2726 0.2726
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0351 0.596 0.5
Trypanosoma brucei unspecified product 0.0121 0.1495 0.1745
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0479
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0118 0.0144
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0185 0.2726 0.5481
Leishmania major carboxylase, putative 0.0185 0.2726 0.3182
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0468 0.8237 1
Mycobacterium ulcerans pyruvate carboxylase 0.0185 0.2726 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0185 0.2726 0.561
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0485 0.8567 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0185 0.2726 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0066 0.0411 0.1506
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0066 0.0411 0.1506
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0185 0.2726 0.3182
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0083 0.0741 1
Schistosoma mansoni hypothetical protein 0.0205 0.3114 0.3635
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0479
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0066 0.0411 0.1506
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0185 0.2726 0.561
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0185 0.2726 0.5481
Schistosoma mansoni acetyl-CoA carboxylase 0.0485 0.8567 1
Schistosoma mansoni pyruvate carboxylase 0.0185 0.2726 0.3182
Schistosoma mansoni hypothetical protein 0.0205 0.3114 0.3635
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0485 0.8567 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0185 0.2726 0.3182
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0066 0.0411 0.1506
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0083 0.0741 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0066 0.0411 0.1506
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0185 0.2726 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0485 0.8567 0.8567
Loa Loa (eye worm) hypothetical protein 0.0051 0.0118 0.0144
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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