Detailed information for compound 2104563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.37 | Formula: C19H17N5O3
  • H donors: 1 H acceptors: 6 LogP: 0.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CC(C1)n1nnc(c1)c1nccc(c1)C(=O)O)Cc1ccccc1
  • InChi: 1S/C19H17N5O3/c25-18(8-13-4-2-1-3-5-13)23-10-15(11-23)24-12-17(21-22-24)16-9-14(19(26)27)6-7-20-16/h1-7,9,12,15H,8,10-11H2,(H,26,27)
  • InChiKey: DMRXEVDQPBLDBC-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 5C Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 2A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Echinococcus multilocularis lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum IPR011011,Zinc finger, FYVE/PHD-type,domain-containing Get druggable targets OG5_127370 All targets in OG5_127370
Babesia bovis jmjC transcription factor, putative Get druggable targets OG5_127370 All targets in OG5_127370
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma mansoni jumonji/arid domain-containing protein Get druggable targets OG5_127370 All targets in OG5_127370
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Neospora caninum hypothetical protein Get druggable targets OG5_127370 All targets in OG5_127370
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129555 All targets in OG5_129555
Schistosoma japonicum Histone demethylase rbr-2, putative Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus Jumonji AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus granulosus lysine specific demethylase 5A Get druggable targets OG5_127370 All targets in OG5_127370
Schistosoma japonicum expressed protein Get druggable targets OG5_127370 All targets in OG5_127370
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B Get druggable targets OG5_127370 All targets in OG5_127370
Candida albicans similar to S. cerevisiae YJR119C Get druggable targets OG5_127370 All targets in OG5_127370

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
Toxoplasma gondii PLU-1 family protein 0.0053 0.158 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.012 0.7568 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.4198 0.2467
Echinococcus multilocularis lysine specific demethylase 5A 0.0093 0.5153 0.5259
Plasmodium vivax JmjC domain containing protein 0.0035 0 0.5
Onchocerca volvulus 0.0061 0.2298 0.5
Brugia malayi jmjC domain containing protein 0.0074 0.3477 0.1531
Plasmodium falciparum JmjC domain-containing protein, putative 0.0035 0 0.5
Schistosoma mansoni cpg binding protein 0.0063 0.2473 0.0579
Echinococcus granulosus lysine specific demethylase 5A 0.0095 0.5328 0.5604
Brugia malayi jmjC domain containing protein 0.0074 0.3477 0.1531
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.012 0.7568 1
Schistosoma mansoni cpg binding protein 0.0063 0.2473 0.0579
Schistosoma mansoni jumonji/arid domain-containing protein 0.0095 0.5328 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0147 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0095 0.5328 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay ChEMBL. 26682034
IC50 (binding) > 4 Inhibition of KDM4E (unknown origin) by alpha screen assay ChEMBL. 26682034
IC50 (binding) > 4 Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay ChEMBL. 26682034
IC50 (binding) = 4.4 Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay ChEMBL. 26682034
IC50 (binding) = 5.2 Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay ChEMBL. 26682034
IC50 (binding) = 5.2 Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay ChEMBL. 26682034
pIC50 (binding) Inhibition of KDM4A (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate by alpha screen assay ChEMBL. 26682034

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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