Detailed information for compound 1259015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.772 | Formula: C19H14ClNO3
  • H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c(C(=O)C)c(O)cc(=O)n1c1ccccc1
  • InChi: 1S/C19H14ClNO3/c1-12(22)18-16(23)11-17(24)21(15-5-3-2-4-6-15)19(18)13-7-9-14(20)10-8-13/h2-11,23H,1H3
  • InChiKey: VDDDOODFGBOSOH-UHFFFAOYSA-N  


Substructure search Similarity search

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 methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll 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 japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1299 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.1299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0557 0.2066
Schistosoma mansoni smad1 5 8 and 0.0009 0.0375 0.0653
Echinococcus granulosus Smad4 0.0009 0.0375 0.1391
Echinococcus granulosus smad 0.0009 0.0375 0.1391
Brugia malayi MH2 domain containing protein 0.0009 0.0375 0.0375
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0375 0.1391
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1299 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.1299 0.4814
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0375 0.1391
Brugia malayi MH1 domain containing protein 0.0005 0.0061 0.0061
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.1299 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.002 0.015
Echinococcus multilocularis cpg binding protein 0.0037 0.2697 1
Brugia malayi MH1 domain containing protein 0.0005 0.0061 0.0061
Echinococcus multilocularis Smad4 0.0009 0.0375 0.1391
Brugia malayi Smad1 0.0009 0.0375 0.0375
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0375 0.0375
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.1299 0.4814
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0383 0.1419
Brugia malayi CXXC zinc finger family protein 0.0035 0.2534 0.2534
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Brugia malayi MH2 domain containing protein 0.0009 0.0375 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0383 0.1419
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0557 0.0557
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Schistosoma mansoni cpg binding protein 0.0035 0.2534 0.4412
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1299 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Schistosoma mansoni ap endonuclease 0.002 0.1299 0.2261
Trichomonas vaginalis helicase, putative 0.0008 0.032 0.2465
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0546 0.0546
Schistosoma mansoni cpg binding protein 0.0037 0.2697 0.4696
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.032 0.2465
Schistosoma mansoni Smad4 0.0009 0.0375 0.0653
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.032 0.2465
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.1299 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5095 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0375 0.0653
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.1299 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0061 0.0061
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0375 0.1391
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1299 1
Echinococcus granulosus cpg binding protein 0.0037 0.2697 1
Echinococcus multilocularis smad 0.0009 0.0375 0.1391
Trichomonas vaginalis hypothetical protein 0.0004 0.002 0.015
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Schistosoma mansoni smad1 5 8 and 0.0009 0.0375 0.0653
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1299 1
Entamoeba histolytica hypothetical protein 0.0004 0.0009 0.0071
Toxoplasma gondii exonuclease III APE 0.002 0.1299 0.2549
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0557 0.2066
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1299 0.1299
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1299 1
Schistosoma mansoni ap endonuclease 0.002 0.1299 0.2261
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0375 0.0375
Onchocerca volvulus 0.0035 0.2534 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0383 0.1419
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.032 0.2465
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.032 0.2465
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.1299 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0383 0.1419
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1299 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.002 0.015
Brugia malayi MH1 domain containing protein 0.0009 0.0375 0.0375
Loa Loa (eye worm) Smad1 0.0009 0.0375 0.0375
Schistosoma mansoni smad1 5 8 and 0.0009 0.0375 0.0653
Schistosoma mansoni smad 0.0009 0.0375 0.0653
Loa Loa (eye worm) nuclear factor I 0.0005 0.0061 0.0061
Schistosoma mansoni myst-related protein 0.0004 0.0009 0.0016
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0383 0.0666
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0375 0.1391
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1299 0.1299
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2534 0.2534
Plasmodium falciparum zinc finger protein, putative 0.0004 0.0009 0.0071
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0082 0.0143
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.5744 1
Brugia malayi MH1 domain containing protein 0.0009 0.0375 0.0375
Schistosoma mansoni myst-related protein 0.0004 0.0009 0.0016
Loa Loa (eye worm) transcription factor SMAD2 0.0125 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.2697 0.4696

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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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