Detailed information for compound 980505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.423 | Formula: C23H21FN2O2
  • H donors: 2 H acceptors: 2 LogP: 4.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(c1ccccc1)NC(=O)CNC(=O)c1ccc(cc1)F
  • InChi: 1S/C23H21FN2O2/c1-16-7-9-18(10-8-16)22(17-5-3-2-4-6-17)26-21(27)15-25-23(28)19-11-13-20(24)14-12-19/h2-14,22H,15H2,1H3,(H,25,28)(H,26,27)
  • InChiKey: ARHIKEBQUQQYQG-UHFFFAOYSA-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 solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) Sodium:neurotransmitter symporter family 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 multilocularis sodium and chloride dependent glycine 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 mansoni sodium/chloride dependent transporter 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 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
Schistosoma mansoni sodium/chloride dependent transporter 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
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_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
Echinococcus granulosus 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 0.0793 0.0793
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0793 0.0757
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0353 0.3315 0.3315
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0353 0.3315 0.3289
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1034 1 1
Brugia malayi hypothetical protein 0.0019 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0039 0.0039
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0385 0.3629 0.3629
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0793 0.0793
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0039 0.0039
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0019 0.0039 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0793 0.0757
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0385 0.3629 0.3629
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0353 0.3315 0.3315
Plasmodium falciparum amino acid transporter, putative 0.0019 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Brugia malayi Protein kinase domain containing protein 0.0353 0.3315 0.3315
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0019 0.0039 0.0039
Plasmodium falciparum transporter, putative 0.0019 0.0039 0.5
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0353 0.3315 0.3289
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Plasmodium vivax amine transporter, putative 0.0019 0.0039 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1034 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1034 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0019 0.0039 0.0039
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1034 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0353 0.3315 0.3315
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1034 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0096 0.0793 0.0793
Toxoplasma gondii fructose-bisphospatase I 0.0385 0.3629 0.3604
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.0793 0.0793
Schistosoma mansoni sodium/chloride dependent transporter 0.0097 0.0808 0.0773
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0793 0.0757
Loa Loa (eye worm) serotonin transporter b 0.0019 0.0039 0.0039
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0039 0.5
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0385 0.3629 0.3604
Loa Loa (eye worm) norepinephrine transporter 0.0019 0.0039 0.0039
Leishmania major 0.1034 1 1
Toxoplasma gondii fructose-bisphospatase II 0.1034 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0019 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0019 0.0039 0.0039
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0385 0.3629 0.3629
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1034 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0353 0.3315 0.3289
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0019 0.0039 0.0039
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1034 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0793 0.0757
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0793 0.0757
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0353 0.3315 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Inhibition of [3H]glycine uptake at human glycine transporter 2 transfected in Flp-inTM-CHO ChEMBL. 18805008
EC50 (binding) = 0.3 uM Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO ChEMBL. 18805008
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 ChEMBL. 18805008
IC50 (ADMET) > 50 uM Inhibition of CYP2D6 ChEMBL. 18805008
IC50 (ADMET) > 50 uM Inhibition of CYP2C9 ChEMBL. 18805008

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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