Detailed information for compound 1556801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.644 | Formula: C31H38N2O5
  • H donors: 3 H acceptors: 3 LogP: 1.94 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)OCCCc1ccccc1
  • InChi: 1S/C31H38N2O5/c34-24-11-10-22-17-25-31(37-16-4-7-20-5-2-1-3-6-20)13-12-23(32-18-26(35)36)29-30(31,27(22)28(24)38-29)14-15-33(25)19-21-8-9-21/h1-3,5-6,10-11,21,23,25,29,32,34H,4,7-9,12-19H2,(H,35,36)/t23-,25-,29+,30+,31-/m1/s1
  • InChiKey: ZJWDRJAMCPEBDA-CICGIWRTSA-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 multilocularis mitogen activated protein kinase 3 0.0055 0.0468 0.0468
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0653 0.0653
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0653 0.0653
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.0468 0.0468
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0045 0.0326 0.0326
Brugia malayi TAR-binding protein 0.0069 0.0653 0.7673
Schistosoma mansoni Fxna peptidase (M28 family) 0.0045 0.0326 0.0326
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0653 0.7673
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0468 0.0468
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0044 0.0044
Brugia malayi RNA binding protein 0.0069 0.0653 0.7673
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0061 0.0553 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.0468 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0045 0.0326 0.0326
Loa Loa (eye worm) hypothetical protein 0.0045 0.0326 0.0338
Schistosoma mansoni microtubule-associated protein tau 0.0749 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0468 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0045 0.0326 0.0326
Loa Loa (eye worm) hypothetical protein 0.0459 0.6016 0.6523
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0045 0.0326 0.0326
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.0468 1
Brugia malayi Peptidase family M28 containing protein 0.0045 0.0326 0.3304
Brugia malayi FXNA 0.0045 0.0326 0.3304
Brugia malayi leucyl aminopeptidase 0.0045 0.0326 0.3304
Schistosoma mansoni bromodomain containing protein 0.0069 0.0652 0.0652
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0653 0.0653
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0061 0.0553 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0045 0.0326 0.0326
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0468 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0244 0.0244
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0468 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0326 0.0338
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0653 0.0653
Schistosoma mansoni hypothetical protein 0.0022 0.0016 0.0016
Giardia lamblia Kinase, CMGC MAPK 0.0055 0.0468 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0045 0.0326 0.0338
Brugia malayi Bromodomain containing protein 0.0042 0.0279 0.2673
Loa Loa (eye worm) hypothetical protein 0.0042 0.028 0.0288
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0468 1
Brugia malayi nicalin 0.0045 0.0326 0.3304
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.0468 0.0492
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.0468 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.0468 1
Loa Loa (eye worm) hypothetical protein 0.0631 0.837 0.9082
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0244 0.0244
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.0468 0.0468
Loa Loa (eye worm) hypothetical protein 0.0692 0.9215 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.0598 0.0598
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0468 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.0468 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0045 0.0326 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0326 0.0338
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0045 0.0326 0.0326
Schistosoma mansoni nicalin (M28 family) 0.0045 0.0326 0.0326
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0676 0.8989 0.8989
Brugia malayi Bromodomain containing protein 0.0081 0.0827 1
Onchocerca volvulus 0.0045 0.0326 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0749 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.0468 0.0468
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0653 0.0692
Onchocerca volvulus Fxna peptidase homolog 0.0045 0.0326 0.5
Echinococcus granulosus tar DNA binding protein 0.0069 0.0653 0.0653
Loa Loa (eye worm) hypothetical protein 0.0077 0.0763 0.0812
Onchocerca volvulus Fxna peptidase homolog 0.0045 0.0326 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.0598 0.0598
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0443 0.579 0.579
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0653 0.0692
Onchocerca volvulus Fxna peptidase homolog 0.0045 0.0326 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0045 0.0326 0.0326
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0045 0.0326 0.0326
Trypanosoma brucei protein kinase, putative 0.0055 0.0468 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0468 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0046 0.0344 0.0357
Brugia malayi MAP kinase sur-1 0.0055 0.0468 0.52
Loa Loa (eye worm) hypothetical protein 0.0044 0.0316 0.0326
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0653 0.0653
Loa Loa (eye worm) RNA binding protein 0.0069 0.0653 0.0692
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0044 0.0044
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0653 0.0653
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.0468 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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