Detailed information for compound 1549263

Basic information

Technical information
  • TDR Targets ID: 1549263
  • Name: 5560-75-8
  • MW: 417.883 | Formula: C22H24ClNO5
  • H donors: 2 H acceptors: 4 LogP: 1.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(C1)OC(c1ccc(cc1)Cl)c1ccccc1.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C18H20ClNO.C4H4O4/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15;5-3(6)1-2-4(7)8/h2-10,17-18H,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: SIVIYOJJUYSAGX-BTJKTKAUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(p-Chloro-.alpha.-phenylbenzyl)oxy]-1-methylpyrrolidine maleate (1:1)
  • AHR 224
  • AHR-224
  • NSC64540
  • Pyroxamine Maleate
  • Pyrrolidine, 3-(p-chloro-.alpha.-phenylbenzyloxy)-1-methyl-, maleate
  • Pyrrolidine, 3-[(4-chlorophenyl)phenylmethoxy]-1-methyl-, (Z)-2-butenedioate (1:1)
  • Pyrrolidine, 3-[(p-chloro-.alpha.-phenylbenzyl)oxy]-1-methyl-, maleate (1:1)
  • D05664

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3626 0.4365 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3626 0.4365 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0442 0.0296 0.0296
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3626 0.4365 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.8035 1 1
Echinococcus granulosus dihydrofolate reductase 0.8035 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3626 0.4365 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.8035 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3626 0.4365 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3626 0.4365 1
Brugia malayi thymidylate synthase 0.0442 0.0296 0.0296
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.8035 1 1
Trichomonas vaginalis conserved hypothetical protein 0.021 0 0.5
Onchocerca volvulus 0.0442 0.0296 0.5
Brugia malayi Dihydrofolate reductase 0.8035 1 1
Chlamydia trachomatis dihydrofolate reductase 0.8035 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.8035 1 1
Echinococcus multilocularis dihydrofolate reductase 0.8035 1 1
Schistosoma mansoni dihydrofolate reductase 0.8035 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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

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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