Detailed information for compound 276689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.69 | Formula: C22H28N6O5S3
  • H donors: 3 H acceptors: 5 LogP: 3.82 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N/N=C(/N1CCC[C@@H]1C(=O)NCc1ccccc1)\S
  • InChi: 1S/C22H28N6O5S3/c1-35-13-11-24-36(32,33)17-9-10-18(20(14-17)28(30)31)25-26-22(34)27-12-5-8-19(27)21(29)23-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,19,24-25H,5,8,11-13,15H2,1H3,(H,23,29)(H,26,34)/t19-/m1/s1
  • InChiKey: DWFVMTJWYLYAQR-LJQANCHMSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0799 0.2528 0.2465
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0799 0.2528 0.2465
Loa Loa (eye worm) glutamate receptor 1 0.0628 0.175 1
Chlamydia trachomatis glutamine binding protein 0.0818 0.2615 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.2441 1 1
Echinococcus multilocularis glutamate receptor NMDA 0.1304 0.4825 0.4781
Loa Loa (eye worm) glutamate receptor 2 0.0628 0.175 1
Echinococcus multilocularis glutamate receptor 2 0.048 0.1076 0.1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0799 0.2528 0.2465
Echinococcus granulosus glutamate NMDA receptor subunit 0.0628 0.175 0.168
Brugia malayi Glutamate receptor 1 precursor 0.0628 0.175 1
Schistosoma mansoni glutamate receptor NMDA 0.0628 0.175 0.1731
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0818 0.2615 0.5
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0319 0.0345 0.0263
Schistosoma mansoni glutamate receptor kainate 0.0628 0.175 0.1731
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.1137 0.4068 0.4017
Echinococcus multilocularis NMDA receptor 0.0319 0.0345 0.0263
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0319 0.0345 0.0263
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0799 0.2528 0.2465
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0818 0.2615 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0319 0.0345 0.0263
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0319 0.0345 0.0263
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0319 0.0345 0.0263
Brugia malayi Glutamate receptor 2 precursor 0.0628 0.175 1
Echinococcus granulosus nmda type glutamate receptor 0.1475 0.5603 0.5566
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0799 0.2528 0.2465
Schistosoma mansoni glutamate receptor kainate 0.0628 0.175 0.1731
Schistosoma mansoni glutamate receptor kainate 0.0628 0.175 0.1731
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0818 0.2615 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0799 0.2528 0.2465
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0818 0.2615 0.5
Schistosoma mansoni glutamate receptor NMDA 0.2103 0.8461 1
Echinococcus granulosus glutamate receptor NMDA 0.1304 0.4825 0.4781
Echinococcus granulosus glutamate receptor 2 0.048 0.1076 0.1
Schistosoma mansoni glutamate receptor AMPA 0.0628 0.175 0.1731
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0818 0.2615 0.5
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0319 0.0345 0.0263
Schistosoma mansoni glutamate receptor AMPA 0.0628 0.175 0.1731
Echinococcus multilocularis nmda type glutamate receptor 0.1475 0.5603 0.5566
Echinococcus multilocularis glutamate receptor 2 0.0799 0.2528 0.2465
Schistosoma mansoni ATP-binding cassette transporter 0.0628 0.175 0.1731
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0799 0.2528 0.2465
Echinococcus multilocularis glutamate receptor 2 0.0628 0.175 0.168
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0319 0.0345 0.0263
Echinococcus granulosus glutamate receptor 2 0.0799 0.2528 0.2465
Loa Loa (eye worm) hypothetical protein 0.0262 0.0084 0.048
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0799 0.2528 0.2465
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0628 0.175 0.168

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H]-[Sar9Met(O2)]-SP binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H]-[Sar9Met(O2)]-SP binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]-BK binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H]-[Sar9Met(O2)]-SP binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H]-[Sar9Met(O2)]-SP binding assay ChEMBL. 11266174
IC50 (binding) > 100 uM In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]-BK binding assay ChEMBL. 11266174

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.