Detailed information for compound 1568911

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.627 | Formula: C24H32N8O4S
  • H donors: 3 H acceptors: 5 LogP: 3.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Nc1nn(c(n1)N)C(=O)Nc1ccccc1S(=O)(=O)C(C)C)N1CCN(CC1)C
  • InChi: 1S/C24H32N8O4S/c1-16(2)37(34,35)21-8-6-5-7-19(21)27-24(33)32-22(25)28-23(29-32)26-18-10-9-17(15-20(18)36-4)31-13-11-30(3)12-14-31/h5-10,15-16H,11-14H2,1-4H3,(H,27,33)(H3,25,26,28,29)
  • InChiKey: QLLNNBURNDDZHO-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 nmda type glutamate receptor 0.0027 0.2396 0.2396
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.2396 0.2396
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.002 0.1081 0.5
Echinococcus granulosus acetylcholinesterase 0.0072 1 1
Onchocerca volvulus 0.0013 0 0.5
Chlamydia trachomatis glutamine binding protein 0.002 0.1081 0.5
Echinococcus multilocularis acetylcholinesterase 0.0072 1 1
Echinococcus granulosus carboxylesterase 5A 0.0072 1 1
Loa Loa (eye worm) carboxylesterase 0.0072 1 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.002 0.1081 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.002 0.1081 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.002 0.1081 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0013 0 0.5
Brugia malayi Carboxylesterase family protein 0.0072 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0013 0 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.002 0.1081 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0072 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Echinococcus granulosus acetylcholinesterase 0.0072 1 1
Echinococcus multilocularis acetylcholinesterase 0.0072 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0072 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0027 0.2396 0.2396

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.2 uM Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTiter-Glo assay ChEMBL. 21572589
IC50 (ADMET) > 10 uM Cytotoxicity against mouse BAF3 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 21572589

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21572589

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.

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