Detailed information for compound 987666

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.394 | Formula: C18H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1O[C@@H](C[C@@H]1c1ccccc1)n1cc(C)c(=O)[nH]c1=O)(C)C
  • InChi: 1S/C18H23N3O3/c1-12-11-20(17(23)19-16(12)22)15-10-14(13-8-6-5-7-9-13)21(24-15)18(2,3)4/h5-9,11,14-15H,10H2,1-4H3,(H,19,22,23)/t14-,15+/m1/s1
  • InChiKey: MYDDKZFIUUHAEL-CABCVRRESA-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
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.1604 0.2219
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0258 0.0357
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0164 0.1999 1
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0118 0.0164
Brugia malayi hypothetical protein 0.0041 0.0317 0.0439
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0317 0.0439
Entamoeba histolytica hypothetical protein 0.0041 0.0317 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0317 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0164 0.1999 1
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0118 0.0592
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.0118 0.0592
Leishmania major cytochrome p450-like protein 0.0026 0.0118 0.0592
Entamoeba histolytica hypothetical protein 0.0041 0.0317 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0164 0.1999 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0548 0.7227 1
Entamoeba histolytica hypothetical protein 0.0041 0.0317 0.5
Mycobacterium leprae putative cytochrome p450 0.0017 0 0.5
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0548 0.7227 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0317 0.0439
Brugia malayi indoleamine 2,3-dioxygenase 0.0548 0.7227 1
Schistosoma mansoni hypothetical protein 0.0548 0.7227 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0118 0.0164
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0164 0.1999 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0164 0.1999 1
Schistosoma mansoni hypothetical protein 0.0548 0.7227 1
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0118 0.0592
Schistosoma mansoni hypothetical protein 0.0041 0.0317 0.0439
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0548 0.7227 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0118 0.0164
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.1604 0.2219
Brugia malayi MH2 domain containing protein 0.0135 0.1604 0.2219
Brugia malayi Cytochrome P450 family protein 0.0036 0.0258 0.0357
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0164 0.1999 1
Mycobacterium leprae Conserved hypothetical protein 0.0017 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0317 0.0439
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0118 0.0164
Brugia malayi Cytochrome P450 family protein 0.0026 0.0118 0.0164

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 68.8 uM Cytotoxicity against human EBV-positive Jijoye cells after 72 hrs by MTT assay ChEMBL. 20813537
IC50 (functional) = 72.2 uM Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay ChEMBL. 20813537

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

No literature references available for this target.

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