Detailed information for compound 1314911

Basic information

Technical information
  • TDR Targets ID: 1314911
  • Name: N-(4-fluorophenyl)-2-[4-methyl-5-[2-oxo-2-(1, 3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4 -triazol-3-yl]acetamide
  • MW: 407.446 | Formula: C15H14FN7O2S2
  • H donors: 2 H acceptors: 6 LogP: 0.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)F)Cc1nnc(n1C)SCC(=O)Nc1scnn1
  • InChi: 1S/C15H14FN7O2S2/c1-23-11(6-12(24)18-10-4-2-9(16)3-5-10)20-22-15(23)26-7-13(25)19-14-21-17-8-27-14/h2-5,8H,6-7H2,1H3,(H,18,24)(H,19,21,25)
  • InChiKey: YGFUJHCDOMKQBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-2-[4-methyl-5-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thio]-1,2,4-triazol-3-yl]acetamide
  • N-(4-fluorophenyl)-2-[5-[[2-keto-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]acetamide
  • N-(4-fluorophenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethanamide
  • STK222013
  • ASN 13786113

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0064 0.1724 0.1724
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0136 0.7656 1
Echinococcus granulosus multidrug resistance protein 1 0.0101 0.4771 0.4771
Giardia lamblia MRP-like ABC transporter 0.0136 0.7656 1
Schistosoma mansoni multidrug resistance protein 0.0136 0.7656 0.7656
Echinococcus multilocularis 0.0066 0.1913 0.1913
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0136 0.7656 0.7101
Loa Loa (eye worm) hypothetical protein 0.0134 0.7467 0.7467
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0052 0.0052
Echinococcus multilocularis calcium activated potassium channel 0.0046 0.0264 0.0264
Entamoeba histolytica P-glycoprotein-2, putative 0.0064 0.1724 0.1682
Giardia lamblia Multidrug resistance-associated protein 1 0.0134 0.7467 0.9682
Brugia malayi P-glycoprotein-like protein 0.0066 0.1913 0.1871
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0066 0.1913 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0066 0.1913 0.1913
Brugia malayi ABC transporter family protein 0.0066 0.1913 0.1871
Echinococcus granulosus calcium activated potassium channel 0.0046 0.0264 0.0264
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0066 0.1913 0.5
Loa Loa (eye worm) ABC transporter 0.0066 0.1913 0.1913
Loa Loa (eye worm) hypothetical protein 0.0066 0.1913 0.1913
Echinococcus granulosus multidrug resistance associated protein 4 0.007 0.2237 0.2237
Brugia malayi ABC transporter transmembrane region family protein 0.0136 0.7656 0.7644
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0136 0.7656 0.7656
Brugia malayi ABC transporter 0.0064 0.1724 0.1682
Brugia malayi ABC transporter transmembrane region family protein 0.0064 0.1724 0.1682
Echinococcus multilocularis ATP binding cassette sub family B 0.0066 0.1913 0.1913
Schistosoma mansoni hypothetical protein 0.0043 0.0052 0.0052
Entamoeba histolytica hypothetical protein 0.0136 0.7656 0.7644
Brugia malayi ABC transporter transmembrane region family protein 0.0066 0.1913 0.1871
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0052 0.0052
Trypanosoma cruzi multidrug resistance protein E, putative 0.0136 0.7656 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0136 0.7656 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0136 0.7656 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0066 0.1913 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0136 0.7656 0.7644
Echinococcus multilocularis ATP binding cassette sub family B 0.0066 0.1913 0.1913
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0066 0.1913 0.1871
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0052 0.0052
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0163 0.9811 0.9811
Echinococcus multilocularis multidrug resistance associated protein 7 0.0136 0.7656 0.7656
Echinococcus multilocularis potassium large conductance calcium activated 0.0046 0.0264 0.0264
Brugia malayi ABC transporter 0.0066 0.1913 0.1871
Echinococcus multilocularis multidrug resistance protein 1 0.0101 0.4771 0.4771
Trypanosoma brucei p-glycoprotein 0.0136 0.7656 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0066 0.1913 0.0228
Echinococcus multilocularis multidrug resistance associated protein 4 0.007 0.2237 0.2237
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0066 0.1913 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0064 0.1724 0.1724
Loa Loa (eye worm) multidrug resistance-associated protein 0.0072 0.2426 0.2426
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0066 0.1913 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0136 0.7656 0.7644
Echinococcus multilocularis ATP binding cassette sub family B 0.0163 0.9811 0.9811
Echinococcus multilocularis ATP binding cassette sub family B 0.0066 0.1913 0.1913
Giardia lamblia ABC transporter, putative 0.0136 0.7656 1
Schistosoma mansoni multidrug resistance protein 0.0136 0.7656 0.7656
Echinococcus multilocularis multidrug resistance associated protein 1 0.0136 0.7656 0.7656
Brugia malayi ABC transporter family protein 0.0066 0.1913 0.1871
Schistosoma mansoni multidrug resistance protein 0.0136 0.7656 0.7656
Entamoeba histolytica ATP-binding cassette protein, putative 0.0136 0.7656 0.7644
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0066 0.1913 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0136 0.7656 0.7101
Echinococcus granulosus multidrug resistance associated protein 7 0.0136 0.7656 0.7656
Echinococcus granulosus ATP binding cassette sub family B 0.0066 0.1913 0.1913
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0136 0.7656 0.7101
Schistosoma mansoni multidrug resistance protein 0.0064 0.1724 0.1724
Entamoeba histolytica multidrug resistance protein, putative 0.0136 0.7656 0.7644
Echinococcus granulosus potassium large conductance calcium activated 0.0046 0.0264 0.0264
Entamoeba histolytica ABC transporter, putative 0.0136 0.7656 0.7644
Loa Loa (eye worm) hypothetical protein 0.0064 0.1724 0.1724
Loa Loa (eye worm) ABC transporter 0.0066 0.1913 0.1913
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0101 0.4771 0.3681
Schistosoma mansoni calcium-activated potassium channel 0.0046 0.0264 0.0264
Echinococcus granulosus multidrug resistance protein 1 0.0101 0.4771 0.4771
Leishmania major p-glycoprotein e 0.0136 0.7656 0.7101
Schistosoma mansoni smdr1 0.0066 0.1913 0.1913
Loa Loa (eye worm) ABC transporter 0.0066 0.1913 0.1913
Entamoeba histolytica P-glycoprotein 6, putative 0.0066 0.1913 0.1871
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0066 0.1913 0.5
Trypanosoma cruzi hypothetical protein 0.007 0.2237 0.0564
Echinococcus granulosus multidrug resistance associated protein 1 0.0136 0.7656 0.7656
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0066 0.1913 0.5
Brugia malayi multidrug resistance related protein 1 0.0136 0.7656 0.7644
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0136 0.7656 0.7101
Leishmania major pentamidine resistance protein 1 0.0136 0.7656 0.7101
Loa Loa (eye worm) hypothetical protein 0.0136 0.7656 0.7656
Schistosoma mansoni multidrug resistance protein 0.0136 0.7656 0.7656
Leishmania major ABC-thiol transporter 0.0136 0.7656 0.7101
Giardia lamblia Multidrug resistance-associated protein 1 0.0136 0.7656 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.9811 0.9811
Loa Loa (eye worm) hypothetical protein 0.0136 0.7656 0.7656
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0066 0.1913 0.1913
Brugia malayi hypothetical protein 0.0066 0.1913 0.1871
Brugia malayi ABC transporter family protein 0.0066 0.1913 0.1871
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0066 0.1913 0.5
Schistosoma mansoni multidrug resistance protein 0.0066 0.1913 0.1913
Entamoeba histolytica P-glycoprotein 5, putative 0.0064 0.1724 0.1682
Echinococcus multilocularis ATP binding cassette sub family B 0.0066 0.1913 0.1913
Trypanosoma brucei multidrug resistance protein E 0.0136 0.7656 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0136 0.7656 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0136 0.7656 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0136 0.7656 0.7101
Entamoeba histolytica P-glycoprotein 6, putative 0.0066 0.1913 0.1871
Entamoeba histolytica ATP-binding cassette protein, putative 0.0136 0.7656 0.7644

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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