Detailed information for compound 1585499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.648 | Formula: C24H36N6S
  • H donors: 0 H acceptors: 3 LogP: 4.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(c1nnnn1C1CCCCC1)N1CCN(CC1)C/C=C/c1ccccc1
  • InChi: 1S/C24H36N6S/c1-31-20-14-23(24-25-26-27-30(24)22-12-6-3-7-13-22)29-18-16-28(17-19-29)15-8-11-21-9-4-2-5-10-21/h2,4-5,8-11,22-23H,3,6-7,12-20H2,1H3/b11-8+
  • InChiKey: OCGVGPTYTOMPEO-DHZHZOJOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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) CYP4Cod1 0.0037 0.0173 0.0173
Trypanosoma cruzi aurora B kinase, putative 0.0116 0.146 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0173 0.0173
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0116 0.146 0.5
Trypanosoma brucei aurora B kinase 0.0116 0.146 1
Trichomonas vaginalis CAMK family protein kinase 0.0294 0.4346 1
Trypanosoma brucei cytochrome P450, putative 0.0037 0.0173 0.0762
Brugia malayi Cytochrome P450 family protein 0.0037 0.0173 0.0107
Loa Loa (eye worm) AUR protein kinase 0.0116 0.146 0.146
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.146 0.5
Loa Loa (eye worm) TTK protein kinase 0.0294 0.4346 0.4346
Trichomonas vaginalis AGC family protein kinase 0.0116 0.146 0.286
Giardia lamblia Kinase, TTK 0.0294 0.4346 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0173 0.0173
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0294 0.4346 1
Brugia malayi hypothetical protein 0.0045 0.0304 0.0239
Leishmania major protein kinase, putative 0.0116 0.146 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0045 0.0304 0.1704
Loa Loa (eye worm) hypothetical protein 0.0045 0.0304 0.0304
Brugia malayi Cytochrome P450 family protein 0.0037 0.0173 0.0107
Loa Loa (eye worm) AUR protein kinase 0.0116 0.146 0.146
Loa Loa (eye worm) hypothetical protein 0.003 0.0067 0.0067
Plasmodium falciparum serine/threonine protein kinase, putative 0.0116 0.146 1
Brugia malayi serine/threonine kinase 12 0.0116 0.146 0.1403
Entamoeba histolytica protein kinase, putative 0.0116 0.146 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0116 0.146 0.1403
Trichomonas vaginalis AGC family protein kinase 0.0116 0.146 0.286
Entamoeba histolytica protein kinase, putative 0.0116 0.146 0.5
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0304 0.1704
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0116 0.146 0.5
Leishmania major cytochrome p450-like protein 0.0037 0.0173 0.0762
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0037 0.0173 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0294 0.4346 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0116 0.146 0.5
Trichomonas vaginalis AGC family protein kinase 0.0116 0.146 0.286
Brugia malayi serine/threonine protein kinase 6 0.0116 0.146 0.1403
Toxoplasma gondii aurora kinase 0.0116 0.146 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0294 0.4346 1
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0173 0.0762
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0294 0.4346 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0116 0.146 1
Loa Loa (eye worm) AUR protein kinase 0.0116 0.146 0.146
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0173 0.0762
Brugia malayi Protein kinase domain containing protein 0.0294 0.4346 0.4308
Entamoeba histolytica protein kinase , putative 0.0116 0.146 0.5
Trichomonas vaginalis AGC family protein kinase 0.0116 0.146 0.286
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0294 0.4346 1
Toxoplasma gondii hypothetical protein 0.0045 0.0304 0.1704
Loa Loa (eye worm) hypothetical protein 0.0641 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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.