Detailed information for compound 212628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.634 | Formula: C27H32N4O2S
  • H donors: 3 H acceptors: 3 LogP: 6.9 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCNc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
  • InChi: 1S/C27H32N4O2S/c1-3-4-5-6-11-18-28-26-19-20(31-34(2,32)33)16-17-25(26)30-27-21-12-7-9-14-23(21)29-24-15-10-8-13-22(24)27/h7-10,12-17,19,28,31H,3-6,11,18H2,1-2H3,(H,29,30)
  • InChiKey: PFRJIUCYWXEYSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 NMDA 0.0085 0.0946 0.0946
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0273 0.5507 0.5507
Loa Loa (eye worm) hypothetical protein 0.0162 0.2807 0.5308
Echinococcus granulosus glutamate NMDA receptor subunit 0.0085 0.0957 0.0957
Loa Loa (eye worm) hypothetical protein 0.0262 0.5239 1
Brugia malayi hypoxia-induced factor 1 0.0149 0.2503 0.4725
Echinococcus multilocularis neuropeptide s receptor 0.0458 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0458 1 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0078 0.0775 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0078 0.0775 0.5
Chlamydia trachomatis glutamine binding protein 0.0078 0.0775 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0458 1 1
Brugia malayi hypothetical protein 0.0162 0.2807 0.5311
Schistosoma mansoni glutamate receptor NMDA 0.0131 0.2063 1
Echinococcus multilocularis nmda type glutamate receptor 0.0193 0.3576 0.3576
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0085 0.0957 0.0957
Echinococcus multilocularis nmda type glutamate receptor 0.0101 0.1324 0.1324
Brugia malayi photoreceptor-specific nuclear receptor 0.0262 0.5239 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0078 0.0775 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0085 0.0957 0.4499
Echinococcus granulosus glutamate receptor NMDA 0.0085 0.0946 0.0946
Brugia malayi Cytochrome P450 family protein 0.0048 0.0056 0.0006
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0078 0.0775 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0101 0.1324 0.1324
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.2503 0.4721
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0108 0.1514 0.1514
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0273 0.5507 0.5507
Echinococcus granulosus nmda type glutamate receptor 0.0193 0.3576 0.3576
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0078 0.0775 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 181 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
ID50 (functional) = 181 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
Log K (binding) = 6.54 Binding constant for DNA by ethidium bromide displacement ChEMBL. 6546591
OD (functional) = 45 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated P388 leukemia cells in vivo ChEMBL. 6546591
OD (functional) = 45 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated P388 leukemia cells in vivo ChEMBL. 6546591

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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