Detailed information for compound 509432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.613 | Formula: C24H32N6O5S
  • H donors: 5 H acceptors: 4 LogP: 4.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)C1=CN(NN1)c1cc(ccc1C)C(=O)Nc1cc(cc(c1OC)NS(=O)(=O)C)C(C)(C)C
  • InChi: 1S/C24H32N6O5S/c1-14-8-9-15(10-20(14)30-13-19(27-29-30)23(32)25-5)22(31)26-17-11-16(24(2,3)4)12-18(21(17)35-6)28-36(7,33)34/h8-13,27-29H,1-7H3,(H,25,32)(H,26,31)
  • InChiKey: KGUJZIYZELVOKA-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
Onchocerca volvulus 0.0038 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0175 0.6412 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0038 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.4615 0.7198
Schistosoma mansoni hypothetical protein 0.0137 0.4615 0.7198
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0252 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1015 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1015 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1015 0.1583
Schistosoma mansoni thyroid hormone receptor 0.0175 0.6412 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1015 0.1583
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1015 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0175 0.6412 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.4615 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1015 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1015 0.1583
Onchocerca volvulus Bile acid receptor homolog 0.0038 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0038 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1015 0.2199

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 110 nM Inhibition of LPS-stimulated TNFalpha production in human THP1 cells ChEMBL. 18462940
IC50 (functional) = 110 nM Inhibition of LPS-stimulated TNFalpha production in human THP1 cells ChEMBL. 18462940
IC50 (functional) = 8400 nM Inhibition of LPS-stimulated TNFalpha production in human whole blood ChEMBL. 18462940
IC50 (functional) = 8400 nM Inhibition of LPS-stimulated TNFalpha production in human whole blood ChEMBL. 18462940
Tm (binding) = 57.3 degrees C Binding affinity to mitogen-activated protein kinase p38 (unknown origin) by thermal denaturation assay ChEMBL. 18462940

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18462940

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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