Detailed information for compound 91802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.291 | Formula: C17H15Cl2N3O2S
  • H donors: 3 H acceptors: 2 LogP: 4.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S/C(=N\[C@H]1C[C@@H](Nc2c1c(Cl)cc(c2)Cl)C(=O)O)/Nc1ccccc1
  • InChi: 1S/C17H15Cl2N3O2S/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
  • InChiKey: NXURUXHHGGAABF-UONOGXRCSA-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
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0023 0.0539 0.5
Brugia malayi RNA binding protein 0.0063 0.4104 1
Chlamydia trachomatis glutamine binding protein 0.0023 0.0502 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.4104 0.3207
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0502 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0502 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0539 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.7087 0.6645
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.7506 0.7127
Brugia malayi TAR-binding protein 0.0063 0.4104 1
Echinococcus granulosus nmda type glutamate receptor 0.01 0.7506 0.5771
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.8324 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0539 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.4104 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0539 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.4104 1
Echinococcus multilocularis nmda type glutamate receptor 0.0127 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0539 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0539 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0539 0.1313
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0539 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0539 0.1313
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.0502 0.9316
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0539 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.7087 0.506
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0539 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0539 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0539 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.4104 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0539 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0539 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0539 0.1313
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0539 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0502 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0539 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0539 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.0502 0.9316
Plasmodium falciparum acyl-CoA synthetase 0.0017 0 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0539 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0539 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0539 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.4104 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes. ChEMBL. 1534584
IC50 (binding) = 0.09 uM Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes. ChEMBL. 1534584
Kb (functional) = 5.5 uM Compound was evaluated for antagonism of depolarizations due to NMDA in a rat cortical slice preparation ChEMBL. 1534584
Kb (functional) = 5.5 uM Compound was evaluated for antagonism of depolarizations due to NMDA in a rat cortical slice preparation ChEMBL. 1534584

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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