Detailed information for compound 1294214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.859 | Formula: C20H22ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 2.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)c1ccc(c(c1)Cl)O)C)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C20H22ClN3O4/c1-23(20(27)14-2-7-18(25)17(21)12-14)13-19(26)22-15-3-5-16(6-4-15)24-8-10-28-11-9-24/h2-7,12,25H,8-11,13H2,1H3,(H,22,26)
  • InChiKey: QNOBBKKWAJGECF-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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0035 0.1064 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0193 0.8112 0.9747
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0193 0.8112 0.8067
Loa Loa (eye worm) hypothetical protein 0.0101 0.4012 0.3869
Echinococcus multilocularis tar DNA binding protein 0.0198 0.8317 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0193 0.8112 0.9747
Schistosoma mansoni tar DNA-binding protein 0.0198 0.8317 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0197 0.8278 0.5
Brugia malayi RNA binding protein 0.0198 0.8317 0.8277
Loa Loa (eye worm) hypothetical protein 0.0032 0.094 0.0724
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0035 0.1064 0.5536
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0035 0.1064 0.5536
Schistosoma mansoni tar DNA-binding protein 0.0198 0.8317 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0597 0.045
Echinococcus multilocularis expressed protein 0.0036 0.1101 0.1074
Trichomonas vaginalis rotamase, putative 0.0036 0.1101 1
Schistosoma mansoni hypothetical protein 0.0032 0.094 0.0875
Brugia malayi N-terminal motif family protein 0.0197 0.8278 0.8237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0193 0.8112 0.9747
Schistosoma mansoni hypothetical protein 0.0069 0.259 0.2916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0193 0.8112 0.9747
Brugia malayi TAR-binding protein 0.0198 0.8317 0.8277
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1922 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1922 0.5
Loa Loa (eye worm) RNA binding protein 0.0198 0.8317 0.8277
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.1922 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0193 0.8112 0.9747
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.4012 0.3869
Schistosoma mansoni hypothetical protein 0.0032 0.094 0.0875
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.094 0.0875
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0035 0.1064 0.5536
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1101 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.4012 0.3869
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.1922 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0193 0.8112 0.8067
Loa Loa (eye worm) hypothetical protein 0.0197 0.8278 0.8237
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0198 0.8317 0.8277
Echinococcus multilocularis GPCR, family 2 0.0032 0.094 0.0875
Toxoplasma gondii peptidylprolyl isomerase 0.0035 0.1064 0.5536
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1922 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.094 0.0875
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.094 0.0875
Schistosoma mansoni tar DNA-binding protein 0.0198 0.8317 1
Echinococcus granulosus tar DNA binding protein 0.0198 0.8317 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.094 0.0724
Echinococcus granulosus GPCR family 2 0.0032 0.094 0.0875
Schistosoma mansoni hypothetical protein 0.0024 0.0597 0.045
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0036 0.1101 0.0889
Echinococcus granulosus expressed protein 0.0036 0.1101 0.1074
Brugia malayi Latrophilin receptor protein 2 0.0032 0.094 0.0724
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.4012 0.3869
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1922 0.5
Loa Loa (eye worm) TAR-binding protein 0.0198 0.8317 0.8277
Schistosoma mansoni rotamase 0.0036 0.1101 0.1074
Brugia malayi RNA recognition motif domain containing protein 0.0198 0.8317 0.8277
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.259 0.2414
Schistosoma mansoni tar DNA-binding protein 0.0198 0.8317 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0035 0.1064 0.5536
Schistosoma mansoni hypothetical protein 0.0032 0.094 0.0875
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0597 0.045
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.094 0.0724
Loa Loa (eye worm) hypothetical protein 0.0069 0.259 0.2414
Leishmania major hypothetical protein, conserved 0.0054 0.1922 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0193 0.8112 0.9747
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.094 0.0875
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0036 0.1101 0.0889
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.1922 1
Brugia malayi hypothetical protein 0.0054 0.1922 0.173
Schistosoma mansoni tar DNA-binding protein 0.0198 0.8317 1
Schistosoma mansoni hypothetical protein 0.0032 0.094 0.0875
Loa Loa (eye worm) hypothetical protein 0.0054 0.1922 0.173
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0193 0.8112 0.9747
Brugia malayi hypothetical protein 0.0035 0.107 0.0857

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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