Detailed information for compound 1429439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.395 | Formula: C21H20N2O4
  • H donors: 1 H acceptors: 5 LogP: 3.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)c1ccccc1)OC(=O)CCc1nc2ccccc2nc1O
  • InChi: 1S/C21H20N2O4/c1-2-18(20(25)14-8-4-3-5-9-14)27-19(24)13-12-17-21(26)23-16-11-7-6-10-15(16)22-17/h3-11,18H,2,12-13H2,1H3,(H,23,26)
  • InChiKey: JFYBGTCNCYKXSD-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
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.3503 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0381 0.0381
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3503 1
Schistosoma mansoni ran 0.0026 0.0381 0.0381
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3503 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3503 1
Brugia malayi amidase 0.0099 0.2413 0.9968
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0026 0.0381 0.1088
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0454 0.0232
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.2413 0.2413
Mycobacterium ulcerans hypothetical protein 0.0139 0.3503 1
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0637 0.0637
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.3503 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0454 0.1295
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0026 0.0381 0.1088
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.2413 0.2413
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.3503 1
Echinococcus multilocularis snurportin 1 0.0374 1 1
Leishmania major importin beta-1 subunit, putative 0.0028 0.0454 0.1295
Entamoeba histolytica hypothetical protein 0.0028 0.0454 0.0232
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0454 0.0232
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0026 0.0381 0.0381
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0381 0.0381
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.2413 0.2413
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3503 1
Brugia malayi RNA, U transporter 1 0.01 0.2421 1
Schistosoma mansoni amidase 0.0099 0.2413 0.2413
Plasmodium falciparum esterase, putative 0.0139 0.3503 1
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0454 0.0232
Schistosoma mansoni fatty-acid amide hydrolase 0.0099 0.2413 0.2413
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.3503 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0381 0.1575
Leishmania major monoglyceride lipase, putative 0.0139 0.3503 1
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3503 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0026 0.0381 0.1088
Brugia malayi Importin beta-1 subunit 0.0035 0.0637 0.263
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0026 0.0381 0.1088
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0374 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0 0.5
Schistosoma mansoni ran 0.0026 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0035 0.0637 0.0637
Plasmodium vivax importin-beta 2, putative 0.0035 0.0637 0.1818
Mycobacterium ulcerans lysophospholipase 0.0139 0.3503 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0139 0.3503 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0026 0.0381 0.1088
Schistosoma mansoni hypothetical protein 0.0374 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0139 0.3503 1
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.3503 1
Schistosoma mansoni importin beta-1 0.0035 0.0637 0.0637
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0637 0.1818
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0637 0.1818
Echinococcus granulosus importin subunit beta 1 0.0035 0.0637 0.0637
Mycobacterium tuberculosis Possible lysophospholipase 0.0139 0.3503 1
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0637 1
Plasmodium falciparum importin beta, putative 0.0035 0.0637 0.1818
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.3503 1
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3503 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.2413 0.2413
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3503 1
Leishmania major GTP-binding protein, putative 0.0026 0.0381 0.1088
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0139 0.3503 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.2413 0.2413
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0.0381 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3503 1
Plasmodium vivax PST-A protein 0.0139 0.3503 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2629 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Homo sapiens 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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