Detailed information for compound 1704703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.787 | Formula: C16H19ClN2O2
  • H donors: 2 H acceptors: 2 LogP: 3.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H]1Cc2n[nH]c(c2[C@@H](O1)c1ccc(cc1)Cl)O)C
  • InChi: 1S/C16H19ClN2O2/c1-9(2)7-12-8-13-14(16(20)19-18-13)15(21-12)10-3-5-11(17)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H2,18,19,20)/t12-,15+/m1/s1
  • InChiKey: ADSHQUMBLVBQTC-DOMZBBRYSA-N  

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
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0218 0.5146 0.5146
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0474 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0271 0.6887 0.6887
Loa Loa (eye worm) solute carrier family 6 member 4 0.0271 0.6887 0.6887
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0271 0.6887 0.6733
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.5
Mycobacterium tuberculosis Conserved protein 0.0366 1 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0271 0.6887 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0366 1 1
Echinococcus multilocularis serotonin transporter 0.0271 0.6887 0.6733
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0271 0.6887 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0218 0.5146 0.5146
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.0688
Plasmodium falciparum amino acid transporter, putative 0.0075 0.0474 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0218 0.5146 0.4904
Echinococcus multilocularis sodium and chloride dependent glycine 0.0218 0.5146 0.4904
Schistosoma mansoni sphingosine kinase A B 0.0366 1 1
Mycobacterium ulcerans hypothetical protein 0.0366 1 0.5
Toxoplasma gondii hypothetical protein 0.0075 0.0474 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0271 0.6887 0.6887
Schistosoma mansoni sodium/chloride dependent transporter 0.0218 0.5146 0.4904
Schistosoma mansoni sodium/chloride dependent transporter 0.0218 0.5146 0.4904
Loa Loa (eye worm) hypothetical protein 0.0075 0.0474 0.0474
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0075 0.0474 0.0688
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.0688
Loa Loa (eye worm) serotonin transporter b 0.0271 0.6887 0.6887
Echinococcus granulosus sodium and chloride dependent glycine 0.0218 0.5146 0.4904
Echinococcus multilocularis sodium and chloride dependent glycine 0.0218 0.5146 0.4904
Loa Loa (eye worm) hypothetical protein 0.0271 0.6887 0.6887
Loa Loa (eye worm) hypothetical protein 0.0075 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0075 0.0474 0.0474
Brugia malayi hypothetical protein 0.0075 0.0474 0.0688
Plasmodium falciparum transporter, putative 0.0075 0.0474 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0474 0.0474
Loa Loa (eye worm) hypothetical protein 0.0218 0.5146 0.5146
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.5
Plasmodium vivax amine transporter, putative 0.0075 0.0474 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0366 1 0.5
Echinococcus granulosus serotonin transporter 0.0271 0.6887 0.6733
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0474 0.5
Onchocerca volvulus 0.0271 0.6887 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0218 0.5146 0.7471
Schistosoma mansoni sodium/chloride dependent transporter 0.0271 0.6887 0.6733
Loa Loa (eye worm) hypothetical protein 0.0271 0.6887 0.6887
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0075 0.0474 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0366 1 1
Toxoplasma gondii hypothetical protein 0.0075 0.0474 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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