Detailed information for compound 1305823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.888 | Formula: C21H25ClN2O3
  • H donors: 0 H acceptors: 2 LogP: 4.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C(=O)c1ccco1)C
  • InChi: 1S/C21H25ClN2O3/c1-23(21(26)20(25)19-5-3-13-27-19)14-17-4-2-11-24(15-17)12-10-16-6-8-18(22)9-7-16/h3,5-9,13,17H,2,4,10-12,14-15H2,1H3
  • InChiKey: KWKIZHONFQVHRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1421 0.0277
Loa Loa (eye worm) hypothetical protein 0.006 0.4513 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0932 0.0705
Schistosoma mansoni hypothetical protein 0.0011 0.0238 0.0238
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0932 0.1585
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0839 0.1373
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0531 0.0531
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0531 0.067
Schistosoma mansoni ap endonuclease 0.0022 0.121 0.121
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0819 0.0412
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1421 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.121 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1421 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.121 0.5
Schistosoma mansoni cpg binding protein 0.0061 0.4619 0.4619
Schistosoma mansoni cpg binding protein 0.0058 0.4331 0.4331
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.121 0.2219
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.121 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1421 0.1585
Toxoplasma gondii histone lysine methyltransferase SET1 0.011 0.8854 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.121 0.1009
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0932 0.0253
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0932 0.1585
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.3981 0.3981
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.121 1
Brugia malayi hypothetical protein 0.0025 0.1421 0.1975
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.3981 0.8619
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0932 0.1585
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0839 0.1373
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.121 0.1426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.3981 0.8543
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.3981 0.3981
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1421 1
Schistosoma mansoni hypothetical protein 0.0019 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0041 0.2855 0.5489
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2855 0.5698
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.4331 0.9506
Leishmania major hypothetical protein, conserved 0.0025 0.1421 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.4513 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.3981 0.8543
Schistosoma mansoni hypothetical protein 0.0019 0.0932 0.0932
Echinococcus multilocularis cpg binding protein 0.0061 0.4619 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.3981 0.3981
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0932 0.0705
Loa Loa (eye worm) hypothetical protein 0.0019 0.0932 0.0253
Schistosoma mansoni ap endonuclease 0.0022 0.121 0.121
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.4513 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.121 0.2219
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.3981 0.8543
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.3981 0.8552
Onchocerca volvulus 0.0058 0.4331 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0932 0.1585
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0531 0.067
Schistosoma mansoni hypothetical protein 0.0019 0.0932 0.0932
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.121 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.4513 1
Echinococcus granulosus cpg binding protein 0.0061 0.4619 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0531 0.067
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0531 0.067
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1421 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.121 0.5
Brugia malayi CXXC zinc finger family protein 0.0058 0.4331 0.9529
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.3981 0.8543
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.121 0.5
Schistosoma mansoni cpg binding protein 0.0061 0.4619 0.4619
Schistosoma mansoni hypothetical protein 0.0041 0.2855 0.2855
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1421 1
Echinococcus granulosus GPCR family 2 0.0019 0.0932 0.1585
Schistosoma mansoni hypothetical protein 0.0019 0.0932 0.0932
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0932 0.1585
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1421 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.121 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.037 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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