Detailed information for compound 1327003

Basic information

Technical information
  • TDR Targets ID: 1327003
  • Name: MLS001002695
  • MW: 392.448 | Formula: C18H21FN4O3S
  • H donors: 1 H acceptors: 4 LogP: 1.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(c1ccc(cn1)S(=O)(=O)N1CCCC1)C)Nc1ccc(cc1)F
  • InChi: 1S/C18H21FN4O3S/c1-22(13-18(24)21-15-6-4-14(19)5-7-15)17-9-8-16(12-20-17)27(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
  • InChiKey: ARBLZMLLAPLANK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000369158
  • T5304396

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.2324 0.1911
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.2036 0.1654
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.2036 0.1603
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.2036 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.386
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Schistosoma mansoni phd/f-box containing protein 0.0019 0.2036 0.2036
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.2036 0.1654
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.963 1
Plasmodium vivax JmjC domain containing protein 0.0019 0.2036 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.9918 1
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.2036 0.1603
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni protein phosphatase 2C 0.0019 0.2036 0.2036
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.963 0.9693
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.2036 0.2036
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0328
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2036 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Brugia malayi jmjC domain containing protein 0.0073 0.9918 1
Echinococcus multilocularis phd:f box containing protein 0.0019 0.2036 0.1654
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.2036 0.1603
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.4355
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.2036 0.1654
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.9918 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.963 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus phd:f box containing protein 0.0019 0.2036 0.1603
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Onchocerca volvulus 0.0035 0.4331 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.4493
Brugia malayi jmjC domain containing protein 0.0019 0.2036 0.1337
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0339
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.963 0.963
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.2036 0.2036
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.2324 0.1971
Brugia malayi jmjC domain containing protein 0.0071 0.963 0.9683
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2036 0.1318
Loa Loa (eye worm) hypothetical protein 0.0019 0.2036 0.1318
Leishmania major hypothetical protein, conserved 0.0019 0.2036 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.3846
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni jumonji domain containing protein 0.0019 0.2036 0.2036
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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