Detailed information for compound 1210376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.518 | Formula: C22H26N2O4S
  • H donors: 1 H acceptors: 2 LogP: 3.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)ccc1OC
  • InChi: 1S/C22H26N2O4S/c1-27-18-10-9-16(13-19(18)28-2)14-23-22(26)17-7-3-4-8-20(17)29-15-21(25)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
  • InChiKey: IXPKXQLOSLDIFB-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
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0209 0.0209
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.008 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0209 0.0209
Trichomonas vaginalis hypothetical protein 0.0037 0.4062 0.4062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0209 0.0209
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.008 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5097 0.5097
Onchocerca volvulus 0.001 0.0209 0.5
Schistosoma mansoni nuclear hormone receptor 0.001 0.0209 0.0209
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.5097 0.4992
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.008 1 1
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.008 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0209 0.0209
Trypanosoma brucei aspartyl aminopeptidase, putative 0.008 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0209 0.0209
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0037 0.4062 0.4062
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0209 0.0209
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0209 0.0209
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0209 0.0209
Plasmodium falciparum M18 aspartyl aminopeptidase 0.008 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0209 0.0209
Schistosoma mansoni thyroid hormone receptor 0.001 0.0209 0.0209
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0037 0.4062 0.4062
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0209 0.0209
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.008 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.3817 0.3817
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5097 0.5097
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0209 0.0209
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3817 0.3817
Entamoeba histolytica aspartyl aminopeptidase, putative 0.008 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0209 0.0209
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0209 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5097 0.5097
Trypanosoma brucei aspartyl aminopeptidase, putative 0.008 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5097 0.5097
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0209 0.0209
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0209 0.0209
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0209 0.0209
Echinococcus multilocularis aspartyl aminopeptidase 0.008 1 1
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.008 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0209 0.0209
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0209 0.0209
Loa Loa (eye worm) aspartyl aminopeptidase 0.008 1 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.0209 0.0209
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.008 1 0.5
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.4062 0.4062
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0209 0.0209
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3817 0.3817
Schistosoma mansoni thyroid hormone receptor 0.001 0.0209 0.0209
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5097 0.5097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5097 0.5097
Schistosoma mansoni coup transcription factor 0.001 0.0209 0.0209
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0037 0.4062 0.4062
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0209 0.0209
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.008 1 1
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.008 1 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.4062 0.4062
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0036 0.3817 0.3685
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0209 0.0209
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.008 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.5097 0.4992
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0209 0.0209
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.3817 0.3817
Echinococcus granulosus aspartyl aminopeptidase 0.008 1 1
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.4062 0.4062
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0209 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0209 0.0209
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0209 0.0209
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0209 0.0209
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0209 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5097 0.5097
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0209 0.0209
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0209 0.0209
Entamoeba histolytica aminopeptidase, putative 0.008 1 1
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.008 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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