Detailed information for compound 1424191

Basic information

Technical information
  • TDR Targets ID: 1424191
  • Name: E213-0921
  • MW: 377.82 | Formula: C17H13ClFN3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1sc2c(c1C)c(=O)n1c(n2)CCC1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C17H13ClFN3O2S/c1-8-13-16(21-12-3-2-6-22(12)17(13)24)25-14(8)15(23)20-9-4-5-11(19)10(18)7-9/h4-5,7H,2-3,6H2,1H3,(H,20,23)
  • InChiKey: TWXMNKFDGXKLTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCGC00121194-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0611 0.2877 0.2839
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0276 0.1154 1
Loa Loa (eye worm) nuclear factor I 0.0075 0.0127 0.0075
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0219 1
Loa Loa (eye worm) transcription factor SMAD2 0.2 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Trypanosoma brucei polo-like protein kinase 0.0093 0.0219 0.7121
Loa Loa (eye worm) Smad1 0.0136 0.0439 0.0389
Schistosoma mansoni hypothetical protein 0.008 0.0152 0.0349
Schistosoma mansoni peptidase Clp (S14 family) 0.042 0.1897 0.6529
Brugia malayi hypothetical protein 0.0078 0.0143 0.0143
Giardia lamblia Kinase, PLK 0.0093 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.042 0.1897 0.1854
Brugia malayi mothers against decapentaplegic homolog 3 0.0061 0.0053 0.0053
Echinococcus multilocularis peptidase Clp (S14 family) 0.0276 0.1154 0.3899
Echinococcus multilocularis Smad4 0.0136 0.0439 0.1369
Schistosoma mansoni smad1 5 8 and 0.0136 0.0439 0.1369
Loa Loa (eye worm) hypothetical protein 0.011 0.0307 0.0256
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0219 0.0167
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.0307 0.0307
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.025 0.0614
Brugia malayi Smad1 0.0136 0.0439 0.0439
Brugia malayi MH1 domain containing protein 0.0136 0.0439 0.0439
Brugia malayi hypothetical protein 0.0986 0.4798 0.4798
Brugia malayi MH2 domain containing protein 0.0061 0.0053 0.0053
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0219 0.7121
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.025 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0136 0.0439 0.1369
Loa Loa (eye worm) TAR-binding protein 0.0611 0.2877 0.2839
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.051 0.051
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.042 0.1897 0.4823
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.0126 0.026
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.0126 0.026
Brugia malayi MH1 domain containing protein 0.0075 0.0127 0.0127
Brugia malayi MH2 domain containing protein 0.0136 0.0439 0.0439
Schistosoma mansoni hypothetical protein 0.0075 0.0126 0.026
Schistosoma mansoni Smad4 0.0136 0.0439 0.1369
Loa Loa (eye worm) isocitrate dehydrogenase 0.0099 0.025 0.0198
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.025 0.0699
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0099 0.025 0.0699
Loa Loa (eye worm) hypothetical protein 0.0986 0.4798 0.4771
Echinococcus granulosus peptidase Clp S14 family 0.0276 0.1154 0.288
Echinococcus granulosus tar DNA binding protein 0.0611 0.2877 0.7387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.051 0.046
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.0126 0.0192
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.042 0.1897 0.6529
Brugia malayi RNA recognition motif domain containing protein 0.0611 0.2877 0.2877
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0219 0.0435
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.025 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0099 0.025 0.0614
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.025 0.0614
Echinococcus granulosus FTZ F1 alpha 0.0806 0.3876 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.011 0.0307 0.09
Echinococcus granulosus mothers against decapentaplegic 5 0.0136 0.0439 0.1011
Echinococcus granulosus Smad4 0.0136 0.0439 0.1011
Schistosoma mansoni tar DNA-binding protein 0.0611 0.2877 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0219 0.7121
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.0307 0.0307
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 1
Brugia malayi RNA binding protein 0.0611 0.2877 0.2877
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.042 0.1897 1
Brugia malayi Probable ClpP-like protease 0.042 0.1897 0.1897
Echinococcus granulosus TGF beta signal transducer SmadC 0.0136 0.0439 0.1011
Loa Loa (eye worm) MH1 domain-containing protein 0.0136 0.0439 0.0389
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0219 0.0589
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.025 0.0699
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0099 0.025 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 0.5
Brugia malayi MH1 domain containing protein 0.0075 0.0127 0.0127
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0276 0.1154 0.4744
Schistosoma mansoni hypothetical protein 0.0103 0.0267 0.0757
Echinococcus multilocularis smad 0.0136 0.0439 0.1369
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0099 0.025 0.0614
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.0267 0.0267
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0219 0.0589
Loa Loa (eye worm) hypothetical protein 0.0075 0.0127 0.0075
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0219 0.0351
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0136 0.0439 0.1369
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0099 0.025 0.0516
Schistosoma mansoni tar DNA-binding protein 0.0611 0.2877 1
Brugia malayi hypothetical protein 0.0075 0.0126 0.0126
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.042 0.1897 1
Schistosoma mansoni tar DNA-binding protein 0.0611 0.2877 1
Onchocerca volvulus 0.0986 0.4798 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0145 0.0483 0.1943
Brugia malayi Isocitrate dehydrogenase 0.0099 0.025 0.025
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0099 0.025 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.051 0.051
Brugia malayi MH2 domain containing protein 0.0136 0.0439 0.0439
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.025 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.011 0.0307 0.0665
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.025 0.0699
Loa Loa (eye worm) hypothetical protein 0.015 0.051 0.046
Schistosoma mansoni smad1 5 8 and 0.0136 0.0439 0.1369
Echinococcus multilocularis FTZ F1 alpha 0.011 0.0307 0.09
Loa Loa (eye worm) RNA binding protein 0.0611 0.2877 0.2839
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0276 0.1154 1
Schistosoma mansoni smad1 5 8 and 0.0136 0.0439 0.1369
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.011 0.0307 0.09
Echinococcus multilocularis tar DNA binding protein 0.0611 0.2877 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.042 0.1897 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0143 0.009
Echinococcus multilocularis isocitrate dehydrogenase 0.0099 0.025 0.0699
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0219 0.0219
Toxoplasma gondii hypothetical protein 0.0145 0.0483 0.1943
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0219 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0136 0.0439 0.1369
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.042 0.1897 0.5
Brugia malayi isocitrate dehydrogenase 0.0099 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0103 0.0267 0.0215
Schistosoma mansoni tar DNA-binding protein 0.0611 0.2877 1
Brugia malayi TAR-binding protein 0.0611 0.2877 0.2877
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0219 0.7121
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0145 0.0483 0.1943
Brugia malayi MH1 domain containing protein 0.0136 0.0439 0.0439
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0099 0.025 0.0699
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.0439 0.0389
Loa Loa (eye worm) MH2 domain-containing protein 0.2 1 1
Schistosoma mansoni smad 0.0136 0.0439 0.1369
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.042 0.1897 1
Schistosoma mansoni tar DNA-binding protein 0.0611 0.2877 1
Echinococcus granulosus smad 0.0136 0.0439 0.1011

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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