Detailed information for compound 1923600

Basic information

Technical information
  • TDR Targets ID: 1923600
  • Name: 3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]- 1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-2-e nenitrile
  • MW: 359.469 | Formula: C16H17N5OS2
  • H donors: 2 H acceptors: 4 LogP: 3.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C(\N)/C)/C(=O)CSc1nnc(s1)Nc1c(C)cccc1C
  • InChi: 1S/C16H17N5OS2/c1-9-5-4-6-10(2)14(9)19-15-20-21-16(24-15)23-8-13(22)12(7-17)11(3)18/h4-6H,8,18H2,1-3H3,(H,19,20)/b12-11+
  • InChiKey: WRMRKHYCNSACQD-VAWYXSNFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
  • 3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]but-2-enenitrile
  • 3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]acetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]acetyl]but-2-enenitrile
  • 3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanoyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanoyl]but-2-enenitrile
  • T5228553
  • MLS000058173
  • SMR000063265

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 4, group A, member 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.5011 0.5
Echinococcus multilocularis lamin 0.0033 0.2733 0.2733
Onchocerca volvulus 0.0033 0.2733 0.5
Echinococcus granulosus dna polymerase kappa 0.0047 0.5011 0.5011
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2733 0.2523
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.5011 0.043
Echinococcus granulosus lamin dm0 0.0033 0.2733 0.2733
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.4787 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.2733 0.2733
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2733 0.2733
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2733 0.2733
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.5011 0.043
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.5011 0.5011
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.028 0.028
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.5011 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Echinococcus multilocularis musashi 0.0033 0.2733 0.2733
Onchocerca volvulus 0.0033 0.2733 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.2733 0.2733
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.5011 0.5011
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.5011 0.043
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.5011 0.3134
Giardia lamblia DINP protein human, muc B family 0.0047 0.5011 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.5011 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.5011 0.043
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.5011 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.2733 0.2733
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Brugia malayi intermediate filament protein 0.0033 0.2733 0.2523
Echinococcus granulosus lamin 0.0033 0.2733 0.2733
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.5011 0.5
Leishmania major DNA polymerase kappa, putative 0.0047 0.5011 0.043
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.5011 0.5011
Loa Loa (eye worm) hypothetical protein 0.0032 0.2636 0.2636
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.5011 0.3134
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.5011 0.3199
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.5011 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.5011 0.3199
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.5011 0.043
Echinococcus multilocularis dna polymerase kappa 0.0047 0.5011 0.5011
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Trypanosoma brucei unspecified product 0.0047 0.5011 0.3199
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.5011 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.5011 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.5011 0.3199
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.5011 0.4867

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17.217 uM PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952] ChEMBL. No reference
IC50 (functional) = 30.2 um PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 31.6228 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) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 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) 47.7548 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (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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