Detailed information for compound 1022688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.68 | Formula: C36H35N3O5
  • H donors: 0 H acceptors: 2 LogP: 6.01 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCn1cc(c2c1ccc(c2)OC)C1(c2ccccc2N(C1=O)CC(=O)OCC)c1cn(c2c1cc(OC)cc2)CC=C
  • InChi: 1S/C36H35N3O5/c1-6-17-37-21-29(26-19-24(42-4)13-15-31(26)37)36(30-22-38(18-7-2)32-16-14-25(43-5)20-27(30)32)28-11-9-10-12-33(28)39(35(36)41)23-34(40)44-8-3/h6-7,9-16,19-22H,1-2,8,17-18,23H2,3-5H3
  • InChiKey: VLOLYUWTAUDXTA-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus granulosus dna polymerase eta 0.0019 0.3387 0.5
Leishmania major hypothetical protein, conserved 0.0025 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3387 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 1 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3387 0.3387
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3387 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3387 0.5
Giardia lamblia DINP protein human, muc B family 0.0019 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3387 0.3387
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3387 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3387 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.3387 0.5
Echinococcus multilocularis dna polymerase kappa 0.0019 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 1 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3387 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3387 0.5
Echinococcus multilocularis dna polymerase eta 0.0019 0.3387 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3387 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 1 0.5
Echinococcus granulosus dna polymerase kappa 0.0019 0.3387 0.5
Schistosoma mansoni DNA polymerase eta 0.0019 0.3387 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3387 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 10 mm Antifungal activity against Candida albicans ATCC 10231 at 20 ug/ml after 24 hrs by cup plate method ChEMBL. 21621411
IZ (functional) = 14 mm Antibacterial activity against Escherichia coli K12 at 20 ug/ml after 24 hrs by cup plate method ChEMBL. 21621411
Time (functional) = 3.4 s Anticonvulsant activity against maximum electric shock-induced seizure in Swiss albino mouse assessed as time spent in tonic clonus phase at 20 mg/kg, ip administered 30 mins before seizure induction by electroconvulsiometer analysis ChEMBL. 21621411
Time (functional) = 4.8 s Anticonvulsant activity against maximum electric shock-induced seizure in Swiss albino mouse assessed as time spent in tonic flexion phase at 20 mg/kg, ip administered 30 mins before seizure induction by electroconvulsiometer analysis ChEMBL. 21621411
Time (functional) = 31.6 s Anticonvulsant activity against maximum electric shock-induced seizure in Swiss albino mouse assessed as time spent in tonic extensor phase at 20 mg/kg, ip administered 30 mins before seizure induction by electroconvulsiometer analysis ChEMBL. 21621411

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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