Detailed information for compound 908119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.453 | Formula: C22H26N2O4
  • H donors: 2 H acceptors: 3 LogP: 2.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1ccc(cc1OC)C1C(=C(C)N=C2C1=C(O)CC(C2)(C)C)C#N
  • InChi: 1S/C22H26N2O4/c1-13-15(12-23)20(21-16(24-13)10-22(2,3)11-17(21)26)14-5-6-18(28-8-7-25)19(9-14)27-4/h5-6,9,20,25-26H,7-8,10-11H2,1-4H3
  • InChiKey: XLUAYHIXAYOXEF-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
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.6332 0.5
Brugia malayi Bromodomain containing protein 0.0042 0.3853 0.2673
Brugia malayi MAP kinase sur-1 0.0058 0.6332 0.5628
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.6332 1
Brugia malayi intermediate filament protein 0.0031 0.2145 0.0638
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.6332 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.6332 1
Echinococcus granulosus lamin 0.0031 0.2145 0.2591
Schistosoma mansoni lamin 0.0031 0.2145 0.2669
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.6332 0.8453
Echinococcus granulosus intermediate filament protein 0.0031 0.2145 0.2591
Schistosoma mansoni bromodomain containing protein 0.0069 0.8037 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.1214 0.1287
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.6332 0.6717
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.6332 0.8453
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0294 0.0366
Onchocerca volvulus 0.0031 0.2145 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.3406 0.5
Trypanosoma brucei protein kinase, putative 0.0058 0.6332 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.6332 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.4581 0.4769
Loa Loa (eye worm) hypothetical protein 0.0031 0.2145 0.2059
Entamoeba histolytica hypothetical protein 0.0039 0.3406 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.6332 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.6332 0.8453
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.3406 0.4356
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.6332 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3864 0.3972
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.2145 0.2059
Schistosoma mansoni hypothetical protein 0.0023 0.0894 0.1112
Schistosoma mansoni lamin 0.0031 0.2145 0.2669
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.1214 0.151
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.6332 0.7879
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.6332 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.2145 0.2591
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.6332 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.6332 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0397 0.0114
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0294 0.0366
Echinococcus granulosus lamin dm0 0.0031 0.2145 0.2591
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0294 0.0366
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.1214 0.1287
Schistosoma mansoni hypothetical protein 0.0039 0.3406 0.4238
Loa Loa (eye worm) hypothetical protein 0.0045 0.4261 0.4413
Echinococcus granulosus zinc finger protein 0.0021 0.0717 0.0592
Loa Loa (eye worm) intermediate filament protein 0.0031 0.2145 0.2059
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0294 0.0366
Echinococcus multilocularis lamin 0.0031 0.2145 0.2591
Brugia malayi hypothetical protein 0.0039 0.3406 0.2141
Echinococcus multilocularis musashi 0.0031 0.2145 0.2591
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.6332 0.8453
Schistosoma mansoni intermediate filament proteins 0.0031 0.2145 0.2669
Entamoeba histolytica hypothetical protein 0.0039 0.3406 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.6332 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0894 0.0667
Schistosoma mansoni zinc finger protein 0.0021 0.0717 0.0891
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.6332 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Entamoeba histolytica hypothetical protein 0.0039 0.3406 0.5
Echinococcus multilocularis zinc finger protein 0.0021 0.0717 0.0592
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Onchocerca volvulus 0.0031 0.2145 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.3406 0.4356
Loa Loa (eye worm) hypothetical protein 0.003 0.2059 0.1963
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.3406 0.4238
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.2145 0.0638
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.6332 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.9283 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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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