Detailed information for compound 2144936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.158 | Formula: C21H22N6OS
  • H donors: 1 H acceptors: 3 LogP: 2.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=c1[nH]cnc2c1ccnc2n1ncc(c1)CCN1CCC(CC1)c1cccs1
  • InChi: InChI=1S/C21H22N6OS/c28-21-17-3-7-22-20(19(17)23-14-24-21)27-13-15(12-25-27)4-8-26-9-5-16(6-10-26)18-2-1-11-29-18/h1-3,7,11-14,16H,4-6,8-10H2,(H,23,24,28)
  • InChiKey: XIVQRYFYMNIDET-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 3A References
Homo sapiens lysine (K)-specific demethylase 4A References
Homo sapiens lysine (K)-specific demethylase 2A References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_129024 All targets in OG5_129024
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Echinococcus multilocularis jumonji domain containing 1A Get druggable targets OG5_129024 All targets in OG5_129024
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129024 All targets in OG5_129024
Echinococcus granulosus jumonji domain containing 1A Get druggable targets OG5_129024 All targets in OG5_129024
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129555 All targets in OG5_129555
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_129024 All targets in OG5_129024
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555

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 jumonji domain containing 1A 0.0132 0.8786 0.8786
Schistosoma mansoni jumonji domain containing protein 0.012 0.7498 0.8295
Schistosoma mansoni jumonji domain containing protein 0.0132 0.8786 1
Echinococcus granulosus cpg binding protein 0.0061 0.1235 0.1235
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.2326 0.2326
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2502 0.1678
Echinococcus multilocularis cpg binding protein 0.0061 0.1235 0.1235
Loa Loa (eye worm) hypothetical protein 0.0089 0.4199 0.3925
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.2326 0.1444
Brugia malayi jmjC domain containing protein 0.0074 0.2637 0.16
Loa Loa (eye worm) hypothetical protein 0.0114 0.6836 0.7418
Brugia malayi jmjC domain containing protein 0.0071 0.2326 0.1244
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.2326 0.2326
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0144 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0132 0.8786 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.2326 0.1444
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.2326 0.1444
Brugia malayi jmjC domain containing protein 0.0132 0.8786 0.8615
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0144 1 1
Echinococcus multilocularis jumonji domain containing 1A 0.0132 0.8786 0.8786
Onchocerca volvulus 0.0061 0.1235 0.5
Brugia malayi jmjC domain containing protein 0.0074 0.2637 0.16

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) = 49 % Drug metabolism in human liver microsomes assessed as aldehyde oxidase-mediated compound metabolism at 1 uM after 30 mins by LC-MS/MS analysis in presence of NADPH and UDPGA ChEMBL. 26741168
IC50 (binding) = 0.143 uM Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay ChEMBL. 26741168
IC50 (binding) = 2.4 uM Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alphascreen assay ChEMBL. 26741168
IC50 (binding) = 8.3 uM Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by alphascreen assay ChEMBL. 26741168

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

1 literature reference was collected for this gene.

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