Detailed information for compound 1555931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.834 | Formula: C20H20ClF3N2O
  • H donors: 2 H acceptors: 1 LogP: 4.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1Cl)C(F)(F)F)N[C@@H](c1ccccc1)[C@@H]1CCCCN1
  • InChi: 1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m0/s1
  • InChiKey: MEZRZVWPLXVLSO-WMZOPIPTSA-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 jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL References
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter, glycine), member 9 633 aa 616 aa 38.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0096 0.9288 0.961
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 1 1
Schistosoma mansoni hypothetical protein 0.0082 0.7706 0.8297
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.9288 0.9288
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Toxoplasma gondii hypothetical protein 0.0019 0 0.5
Onchocerca volvulus 0.008 0.7371 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0019 0 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.9288 1
Brugia malayi hypothetical protein 0.008 0.7371 0.7371
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.9288 0.9288
Echinococcus granulosus jun protein 0.0101 1 1
Schistosoma mansoni jun-related protein 0.0082 0.7706 0.8297
Plasmodium vivax hypothetical protein, conserved 0.0019 0 0.5
Plasmodium falciparum transporter, putative 0.0019 0 0.5
Toxoplasma gondii hypothetical protein 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.9288 0.961
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0019 0 0.5
Plasmodium vivax amine transporter, putative 0.0019 0 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.9288 0.9288
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.9288 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.9288 0.9288
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.9288 0.961
Plasmodium falciparum amino acid transporter, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.9664 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.9288 0.9288
Echinococcus multilocularis jun protein 0.0101 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80.1 nM Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting ChEMBL. 21975065
IC50 (binding) = 314 nM Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting ChEMBL. 21975065
Potency (functional) 2.1872 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.3553 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.4938 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.5412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.1306 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 77.6062 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (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

1 literature reference was collected for this gene.

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