Detailed information for compound 208398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.865 | Formula: C16H27ClN4O
  • H donors: 0 H acceptors: 4 LogP: 2.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC1CC(N(C)C)C2C(N1)C(=O)C1C3C2NCCC3CCN1
  • InChi: 1S/C16H11ClN4O/c1-21(2)9-7-10(17)20-15-12(9)13-11-8(3-5-18-13)4-6-19-14(11)16(15)22/h3-7H,1-2H3
  • InChiKey: XFCAQNNNTPNSHA-UHFFFAOYSA-N  

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 granulosus glutamate NMDA receptor subunit 0.0398 0.0413 0.0413
Echinococcus granulosus nmda type glutamate receptor 0.0758 0.5206 0.5206
Echinococcus multilocularis nmda type glutamate receptor 0.0758 0.5206 0.5206
Echinococcus granulosus glutamate receptor NMDA 0.067 0.4039 0.4039
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0398 0.0413 0.0413
Echinococcus multilocularis nmda type glutamate receptor 0.1119 1 1
Schistosoma mansoni glutamate receptor NMDA 0.1037 0.8911 1
Echinococcus multilocularis glutamate receptor NMDA 0.067 0.4039 0.4039
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0448 0.1089 0.1089

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 uM In vitro antitumor effects against human T-47D cell lines. ChEMBL. 12877592
IC50 (functional) = 4 uM In vitro antitumor effects against human T-47D cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human SW 1088 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human J82 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human HCT-15 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human LoVo cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human SW 1088 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human J82 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human HCT-15 cell lines. ChEMBL. 12877592
IC50 (functional) = 5 uM In vitro antitumor effects against human LoVo cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human U87MG cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human U-373MG cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human T24 cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human MCF-7 cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human A-427 cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human U87MG cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human U-373MG cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human T24 cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human MCF-7 cell lines. ChEMBL. 12877592
IC50 (functional) = 6 uM In vitro antitumor effects against human A-427 cell lines. ChEMBL. 12877592
IC50 (functional) > 10 uM In vitro antitumor effects against human A-549 cell lines. ChEMBL. 12877592
IC50 (functional) > 10 uM In vitro antitumor effects against human PC-3 cell lines. ChEMBL. 12877592
IC50 (functional) > 10 uM In vitro antitumor effects against human A-549 cell lines. ChEMBL. 12877592
IC50 (functional) > 10 uM In vitro antitumor effects against human PC-3 cell lines. ChEMBL. 12877592
MTD (functional) = 40 mg kg-1 Maximum tolerated dose following single i.p. injection to B6D2F1/jico mice. ChEMBL. 12877592
MTD (functional) = 40 mg kg-1 Maximum tolerated dose following single i.p. injection to B6D2F1/jico mice. ChEMBL. 12877592

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12877592

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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