Detailed information for compound 986143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.505 | Formula: C24H30N2O5
  • H donors: 1 H acceptors: 1 LogP: 2.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c2[C@H](COCc3ccccc3)N3C(=O)CNC[C@@H]3Cc2c(c(c1OC)C)OC
  • InChi: 1S/C24H30N2O5/c1-15-22(28-2)18-10-17-11-25-12-20(27)26(17)19(21(18)24(30-4)23(15)29-3)14-31-13-16-8-6-5-7-9-16/h5-9,17,19,25H,10-14H2,1-4H3/t17-,19-/m0/s1
  • InChiKey: WBUARVMPLASQSV-HKUYNNGSSA-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 GPI-anchor transamidase 0.0214 0.1982 0.1961
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0214 0.1982 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Plasmodium falciparum GPI-anchor transamidase, putative 0.0214 0.1982 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Schistosoma mansoni hemoglobinase (C13 family) 0.0921 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.1982 0.1941
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0052 0.0026
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Echinococcus granulosus GPI anchor transamidase 0.0214 0.1982 0.2242
Schistosoma mansoni hypothetical protein 0.0707 0.7577 0.7571
Brugia malayi Inositol-1 0.0043 0.0052 0.0026
Loa Loa (eye worm) peptidase C13 family protein 0.0921 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.115 0.1104
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0214 0.1982 0.1941
Entamoeba histolytica GPI-anchor transamidase, putative 0.0214 0.1982 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0214 0.1982 0.1941
Echinococcus multilocularis GPI anchor transamidase 0.0214 0.1982 0.2242
Brugia malayi MH2 domain containing protein 0.014 0.115 0.1127
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0052 0.5
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0214 0.1982 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Echinococcus multilocularis microtubule associated protein 2 0.081 0.8751 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0052 0.0026
Schistosoma mansoni hemoglobinase (C13 family) 0.0921 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0921 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0052 0.0029
Plasmodium vivax GPI-anchor transamidase, putative 0.0214 0.1982 0.5
Giardia lamblia GPI-anchor transamidase, putative 0.0214 0.1982 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0214 0.1982 0.1941
Schistosoma mansoni microtubule-associated protein tau 0.081 0.8751 0.8748
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0214 0.1982 0.1961
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.0921 1 1
Echinococcus granulosus microtubule associated protein 2 0.081 0.8751 1
Toxoplasma gondii peptidase c13 family protein 0.0214 0.1982 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0052 0.0029
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0052 0.0131
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0214 0.1982 1
Onchocerca volvulus Legumain homolog 0.0921 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.115 0.1104
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0052 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.34 10'-5M Growth inhibition of human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
GI50 (functional) > 100 mM Growth inhibition of human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
GI50 (functional) > 100 mM Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316
LC50 (functional) > 2.34 10'-5M Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
LC50 (functional) > 100 mM Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
LC50 (functional) > 100 mM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) > 2.34 10'-5M Growth inhibition of human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) > 100 mM Growth inhibition of human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) > 100 mM Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316

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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