Detailed information for compound 1422878

Basic information

Technical information
  • TDR Targets ID: 1422878
  • Name: MLS000566178
  • MW: 427.907 | Formula: C20H18ClN5O2S
  • H donors: 2 H acceptors: 3 LogP: 4.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSc1nc2c([nH]1)ccc(c2)Cl
  • InChi: 1S/C20H18ClN5O2S/c1-12-18(19(28)26(25(12)2)14-6-4-3-5-7-14)24-17(27)11-29-20-22-15-9-8-13(21)10-16(15)23-20/h3-10H,11H2,1-2H3,(H,22,23)(H,24,27)
  • InChiKey: UFENJWUAZNKEIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000153281
  • T5264718

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0568 0.6308 0.6302
Onchocerca volvulus Serine\/threonine kinase homolog 0.088 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0191 0.1852 0.1839
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.088 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2562 0.2551
Toxoplasma gondii LsmAD domain-containing protein 0.0107 0.0855 1
Plasmodium vivax ataxin-2 like protein, putative 0.0107 0.0855 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0048 0.0157 0.0142
Brugia malayi Pre-SET motif family protein 0.0251 0.2562 0.2551
Loa Loa (eye worm) hypothetical protein 0.0148 0.1339 0.1326
Schistosoma mansoni tar DNA-binding protein 0.0727 0.8193 0.819
Schistosoma mansoni hypothetical protein 0.018 0.1715 0.1702
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.1339 0.1326
Echinococcus multilocularis tar DNA binding protein 0.0727 0.8193 0.819
Giardia lamblia Kinase, PLK 0.088 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.018 0.1715 0.1702
Onchocerca volvulus Huntingtin homolog 0.0148 0.1339 0.1326
Brugia malayi TAR-binding protein 0.0727 0.8193 0.819
Schistosoma mansoni hypothetical protein 0.0388 0.4182 0.4173
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0016 0.0016
Loa Loa (eye worm) TAR-binding protein 0.0727 0.8193 0.819
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Brugia malayi Latrophilin receptor protein 2 0.018 0.1715 0.1702
Trichomonas vaginalis CAMK family protein kinase 0.0436 0.4743 0.2518
Echinococcus granulosus tar DNA binding protein 0.0727 0.8193 0.8193
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.018 0.1715 0.1702
Loa Loa (eye worm) hypothetical protein 0.0388 0.4182 0.4173
Echinococcus multilocularis GPCR, family 2 0.018 0.1715 0.1702
Brugia malayi Calcitonin receptor-like protein seb-1 0.0568 0.6308 0.6302
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.088 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.018 0.1715 0.1702
Schistosoma mansoni serine/threonine protein kinase 0.088 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1715 0.1702
Schistosoma mansoni hypothetical protein 0.018 0.1715 0.1702
Loa Loa (eye worm) latrophilin receptor protein 2 0.018 0.1715 0.1702
Brugia malayi hypothetical protein 0.0069 0.0407 0.0391
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Schistosoma mansoni hypothetical protein 0.018 0.1715 0.1702
Schistosoma mansoni tar DNA-binding protein 0.0727 0.8193 0.819
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0727 0.8193 0.819
Schistosoma mansoni tar DNA-binding protein 0.0727 0.8193 0.819
Trypanosoma brucei polo-like protein kinase 0.088 1 1
Schistosoma mansoni tar DNA-binding protein 0.0727 0.8193 0.819
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0048 0.0157 0.0157
Entamoeba histolytica serine/threonine protein kinase, putative 0.088 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0568 0.6308 0.6302
Brugia malayi N-terminal motif family protein 0.0191 0.1852 0.1839
Onchocerca volvulus Huntingtin homolog 0.0148 0.1339 0.1326
Trypanosoma cruzi polo-like protein kinase, putative 0.088 1 1
Brugia malayi hypothetical protein 0.0148 0.1339 0.1326
Echinococcus granulosus GPCR family 2 0.018 0.1715 0.1715
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.018 0.1715 0.1715
Brugia malayi RNA recognition motif domain containing protein 0.0727 0.8193 0.819
Loa Loa (eye worm) hypothetical protein 0.0191 0.1852 0.1839
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Schistosoma mansoni kinase 0.0447 0.488 0.4872
Echinococcus granulosus serine:threonine protein kinase PLK1 0.088 1 1
Onchocerca volvulus 0.0286 0.2973 0.2962
Loa Loa (eye worm) hypothetical protein 0.0568 0.6308 0.6302
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.088 1 1
Loa Loa (eye worm) RNA binding protein 0.0727 0.8193 0.819
Brugia malayi RNA binding protein 0.0727 0.8193 0.819
Loa Loa (eye worm) hypothetical protein 0.0107 0.0855 0.0841
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.018 0.1715 0.1715
Trichomonas vaginalis CAMK family protein kinase 0.0436 0.4743 0.2518
Schistosoma mansoni hypothetical protein 0.018 0.1715 0.1702
Schistosoma mansoni hypothetical protein 0.0048 0.0157 0.0142
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.0855 0.5
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Brugia malayi hypothetical protein 0.0107 0.0855 0.0841
Brugia malayi latrophilin 2 splice variant baaae 0.0388 0.4182 0.4173
Schistosoma mansoni tar DNA-binding protein 0.0727 0.8193 0.819
Trichomonas vaginalis CAMK family protein kinase 0.088 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.088 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.

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