Detailed information for compound 1612940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.592 | Formula: C29H34N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1cccc(c1)C)COc1ccccc1C(=O)CCc1ccccc1
  • InChi: 1S/C29H34N2O3/c1-23-8-7-11-25(20-23)31-18-16-30(17-19-31)21-26(32)22-34-29-13-6-5-12-27(29)28(33)15-14-24-9-3-2-4-10-24/h2-13,20,26,32H,14-19,21-22H2,1H3
  • InChiKey: COCJNKPOERMYEE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus Huntingtin homolog 0.014 0.1337 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0094 1
Schistosoma mansoni hypothetical protein 0.0047 0.0308 0.0138
Loa Loa (eye worm) hypothetical protein 0.0048 0.0327 0.0678
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0436 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0447 0.0941
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0094 1
Echinococcus granulosus tumor protein p63 0.0387 0.4047 0.879
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0094 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.0436 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0094 0.0166
Loa Loa (eye worm) hypothetical protein 0.0435 0.457 1
Schistosoma mansoni Protein orai-1 0.0435 0.457 1
Echinococcus multilocularis expressed conserved protein 0.0106 0.0959 0.0729
Echinococcus granulosus sterol regulatory element binding protein 0.0048 0.0327 0.0183
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0418 0.0392
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0436 0.0193
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0094 1
Echinococcus granulosus calcium release activated calcium channel 0.0435 0.457 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0094 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0094 0.5
Schistosoma mansoni Protein orai-1 0.0435 0.457 1
Leishmania major hypothetical protein, conserved 0.0029 0.0112 0.055
Loa Loa (eye worm) hypothetical protein 0.0057 0.0418 0.0878
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0094 0.0205
Brugia malayi MAP kinase sur-1 0.0058 0.0436 0.0955
Schistosoma mansoni patched 1 0.0048 0.0327 0.0183
Loa Loa (eye worm) hypothetical protein 0.014 0.1337 0.2897
Echinococcus multilocularis Niemann Pick C1 protein 0.0161 0.1566 0.1351
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0094 0.0205
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0436 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0436 1
Schistosoma mansoni hypothetical protein 0.0047 0.0308 0.0138
Loa Loa (eye worm) hypothetical protein 0.0027 0.0094 0.0166
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0094 1
Echinococcus multilocularis tumor protein p63 0.0387 0.4047 0.3896
Trypanosoma brucei protein kinase, putative 0.0058 0.0436 1
Echinococcus granulosus expressed conserved protein 0.0106 0.0959 0.1645
Onchocerca volvulus 0.0057 0.0418 0.2606
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0112 1
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0436 0.0436
Brugia malayi hypothetical protein 0.014 0.1337 0.2925
Schistosoma mansoni hypothetical protein 0.0047 0.0308 0.0138
Echinococcus multilocularis protein patched 0.0048 0.0327 0.0081
Echinococcus multilocularis sterol regulatory element binding protein 0.0048 0.0327 0.0081
Brugia malayi Niemann-Pick C1 protein precursor 0.0113 0.1034 0.2263
Loa Loa (eye worm) hypothetical protein 0.0113 0.1034 0.2232
Onchocerca volvulus Huntingtin homolog 0.014 0.1337 1
Schistosoma mansoni hypothetical protein 0.0047 0.0308 0.0138
Entamoeba histolytica hypothetical protein 0.0041 0.0248 0.1641
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0436 0.0193
Echinococcus multilocularis calcium release activated calcium channel 0.0435 0.457 0.4432
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0113 0.1034 1
Brugia malayi hypothetical protein 0.0041 0.0248 0.0543
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0436 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0436 1
Brugia malayi hypothetical protein 0.0029 0.0112 0.0246
Loa Loa (eye worm) hypothetical protein 0.0029 0.0112 0.0207
Echinococcus multilocularis protein dispatched 1 0.0055 0.0402 0.0158
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0436 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0112 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0436 0.0436
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0094 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0094 1
Brugia malayi hypothetical protein 0.0435 0.457 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0115 0.1053 0.1863
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0436 0.0919
Loa Loa (eye worm) hypothetical protein 0.0027 0.0094 0.0166
Mycobacterium ulcerans hypothetical protein 0.0027 0.0094 1
Entamoeba histolytica hypothetical protein 0.0041 0.0248 0.1641
Echinococcus multilocularis Niemann Pick C1 protein 0.0113 0.1034 0.0806
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.0436 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0436 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0112 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.0436 1
Echinococcus granulosus Protein patched homolog 1 0.0048 0.0327 0.0183
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0436 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0094 0.0205
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0436 0.0436
Loa Loa (eye worm) hypothetical protein 0.014 0.1337 0.2897
Entamoeba histolytica hypothetical protein 0.0041 0.0248 0.1641
Entamoeba histolytica hypothetical protein 0.0041 0.0248 0.1641
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.0436 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0436 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0018 0.139
Echinococcus granulosus Niemann Pick C1 protein 0.0113 0.1034 0.1819
Echinococcus granulosus Niemann Pick C1 protein 0.0161 0.1566 0.3049
Brugia malayi CHE-14 protein 0.0048 0.0327 0.0715
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0094 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0048 0.0327 0.0678
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0094 1

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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.