Detailed information for compound 1129383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.575 | Formula: C29H31N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1ccccn1)COC(c1cccc2c1cccc2)c1ccccc1
  • InChi: 1S/C29H31N3O2/c33-25(21-31-17-19-32(20-18-31)28-15-6-7-16-30-28)22-34-29(24-10-2-1-3-11-24)27-14-8-12-23-9-4-5-13-26(23)27/h1-16,25,29,33H,17-22H2
  • InChiKey: RGLVMZCURNVYNU-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 Nuclear hormone receptor family member nhr-14 0.001 0.1035 0.0811
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.4457 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.2949 0.6421
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3347 0.7511
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0243 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.3347 0.3181
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0243 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Echinococcus granulosus FTZ F1 alpha 0.001 0.1035 0.0811
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.4457 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0243 0.0546
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.1035 0.0811
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.1035 0.0811
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Onchocerca volvulus 0.0024 0.4457 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.1035 0.0811
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1035 0.0811
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0243 0.0546
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Schistosoma mansoni thyroid hormone receptor 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Brugia malayi steroid hormone receptor 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.4457 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1035 0.0811
Loa Loa (eye worm) steroid hormone receptor 0.001 0.1035 0.0811
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.1035 0.0811
Brugia malayi nuclear hormone receptor 0.001 0.1035 0.0811
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.4457 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3347 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.1035 0.0811
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0243 0.0546
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Schistosoma mansoni DNA polymerase eta 0.0019 0.3347 0.3181
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.1035 0.0811
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.1035 0.1878
Trypanosoma brucei unspecified product 0.0013 0.184 0.5145
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0008 0.0625 0.1402
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.1035 0.0811
Schistosoma mansoni ferritin light chain 0.0008 0.0625 0.0391
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.1035 0.0811
Echinococcus multilocularis expressed protein 0.0008 0.0625 0.0391
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Schistosoma mansoni apoferritin-2 0.0008 0.0625 0.0391
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3347 0.7367
Schistosoma mansoni ferritin 0.0008 0.0625 0.0391
Schistosoma mansoni thyroid hormone receptor 0.001 0.1035 0.0811
Mycobacterium ulcerans hypothetical protein 0.0024 0.4457 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0008 0.0625 0.1402
Schistosoma mansoni ferritin 0.0008 0.0625 0.0391
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.1035 0.0811
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181
Trichomonas vaginalis ferritin, putative 0.0008 0.0625 0.123
Echinococcus multilocularis dna polymerase eta 0.0019 0.3347 0.3181
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.1035 0.0811
Echinococcus granulosus expressed protein 0.0008 0.0625 0.0391
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4457 1
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0.0625 0.0906
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.1035 0.0811
Schistosoma mansoni nuclear hormone receptor 0.001 0.1035 0.0811
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3347 0.7511
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0243 0.0546
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.1035 0.0811
Echinococcus granulosus ferritin 0.0008 0.0625 0.0391
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.1035 0.0811
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.1035 0.0811
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.1035 0.0811
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.4457 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1035 0.0811
Schistosoma mansoni apoferritin-2 0.0008 0.0625 0.0391
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3347 0.7367
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0243 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.1035 0.0811
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0243 0.0546
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3347 0.3181
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Schistosoma mansoni ferritin 0.0008 0.0625 0.0391
Echinococcus multilocularis FTZ F1 alpha 0.001 0.1035 0.0811
Brugia malayi Steroid receptor seven-up type 2 0.001 0.1035 0.0811
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1035 0.0811
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.1035 0.0811
Leishmania major DNA polymerase kappa, putative 0.0019 0.3347 0.7367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3347 0.3181
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1035 0.0811
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.1035 0.0811
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.1035 0.0811
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.2949 0.5
Echinococcus granulosus dna polymerase eta 0.0019 0.3347 0.3181
Brugia malayi nuclear receptor NHR-88 0.001 0.1035 0.0811
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Echinococcus multilocularis ferritin 0.0008 0.0625 0.0391
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1035 0.0811
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0.0625 0.0906
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.1035 0.0811
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.1035 0.0811
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.1035 0.0811
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.3347 0.3181
Loa Loa (eye worm) hypothetical protein 0.0019 0.3347 0.3181
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.1035 0.0811
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Giardia lamblia DINP protein human, muc B family 0.0019 0.3347 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.3347 0.7367
Echinococcus multilocularis dna polymerase kappa 0.0019 0.3347 0.3181
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0625 0.0906
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4457 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.1035 0.0811
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.2949 0.6617
Onchocerca volvulus 0.001 0.1035 0.1878
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0243 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.4457 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.1035 0.0811
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.1035 0.0811
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.1035 0.0811
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.2949 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.3347 0.3181
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Trypanosoma brucei unspecified product 0.0013 0.184 0.5145
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.3347 1
Schistosoma mansoni ferritin light chain 0.0008 0.0625 0.0391
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.1035 0.0811
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 1 1
Schistosoma mansoni coup transcription factor 0.001 0.1035 0.0811
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.1035 0.0811
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.1035 0.0811
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4457 1
Trypanosoma brucei unspecified product 0.0019 0.3347 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.1035 0.0811
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Schistosoma mansoni ferritin 0.0008 0.0625 0.0391
Loa Loa (eye worm) hypothetical protein 0.001 0.1035 0.0811
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0625 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.1035 0.0811
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.1035 0.0811
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.1035 0.0811
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.1035 0.1878
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.1035 0.0811
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.2949 1
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.1035 0.1878
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0243 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3347 0.7367
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0625 0.5
Brugia malayi ecdysteroid receptor 0.001 0.1035 0.0811
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3347 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1035 0.0811
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Leishmania major DNA polymerase eta, putative 0.0019 0.3347 0.7367

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 23 % Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml by BACTEC 460 ChEMBL. 20137835

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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