Detailed information for compound 1393043

Basic information

Technical information
  • TDR Targets ID: 1393043
  • Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[ 5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2- yl]sulfanyl]acetamide
  • MW: 469.603 | Formula: C21H19N5O2S3
  • H donors: 2 H acceptors: 4 LogP: 5.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1csc(n1)NC(=O)CSc1nnc(s1)Nc1ccccc1C
  • InChi: 1S/C21H19N5O2S3/c1-13-5-3-4-6-16(13)22-20-25-26-21(31-20)30-12-18(27)24-19-23-17(11-29-19)14-7-9-15(28-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24,27)
  • InChiKey: YDWUHYUPMCYUPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
  • N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]acetamide
  • N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]acetamide
  • N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanamide
  • T0520-3784
  • Oprea1_873556
  • MLS000417991
  • SMR000264832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus lamin dm0 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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus 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 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
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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis lamin dm0 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis lamin dm0 0.0033 0.0299 0.0275
Schistosoma mansoni cpg binding protein 0.0035 0.0325 0.03
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5888 0.5878
Loa Loa (eye worm) hypothetical protein 0.0015 0.0088 0.0128
Echinococcus multilocularis musashi 0.0033 0.0299 0.0275
Echinococcus multilocularis geminin 0.0205 0.2384 0.2364
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0347 0.4108 0.4094
Echinococcus multilocularis ankyrin repeat protein 0.0347 0.4108 0.4094
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0037 0.0351 0.174
Schistosoma mansoni intermediate filament proteins 0.0033 0.0299 0.0275
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0351 0.0326
Echinococcus granulosus geminin 0.0205 0.2384 0.2364
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0274 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0349 0.0324
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.0812 0.0789
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0095 0.007
Brugia malayi hypothetical protein 0.002 0.0143 0.0322
Onchocerca volvulus 0.0287 0.3379 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0351 0.1031
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0325 0.0301
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0274 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0349 0.0324
Echinococcus granulosus ankyrin repeat protein 0.0347 0.4108 0.4094
Trichomonas vaginalis set domain proteins, putative 0.0287 0.3379 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0351 0.0326
Plasmodium vivax SET domain protein, putative 0.0037 0.0351 1
Brugia malayi intermediate filament protein 0.0033 0.0299 0.086
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0116 0.023
Brugia malayi hypothetical protein 0.003 0.0274 0.0771
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0351 0.0326
Echinococcus granulosus lamin 0.0033 0.0299 0.0275
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0095 0.007
Schistosoma mansoni cpg binding protein 0.0037 0.0349 0.0324
Onchocerca volvulus 0.0037 0.0351 0.0167
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5888 0.5878
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0116 0.0225
Schistosoma mansoni hypothetical protein 0.0205 0.2384 0.2364
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0051 0.0026
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0299 0.0854
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0351 0.0326
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.2959 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0299 0.0275
Schistosoma mansoni lamin 0.0033 0.0299 0.0275
Onchocerca volvulus 0.0035 0.0325 0.0083
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0325 0.0943
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0351 0.0326
Brugia malayi Pre-SET motif family protein 0.0037 0.0351 0.1036
Schistosoma mansoni hypothetical protein 0.0014 0.007 0.0045
Loa Loa (eye worm) hypothetical protein 0.0033 0.0299 0.0854
Loa Loa (eye worm) hypothetical protein 0.0032 0.0292 0.083
Schistosoma mansoni hypothetical protein 0.0205 0.2384 0.2364
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.007 0.0045
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0051 0.0026
Loa Loa (eye worm) hypothetical protein 0.003 0.0274 0.0766
Schistosoma mansoni lamin 0.0033 0.0299 0.0275
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0274 0.5
Brugia malayi Pre-SET motif family protein 0.0252 0.2959 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0325 0.0948
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0299 0.086
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0274 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0095 0.0152
Leishmania major hypothetical protein, conserved 0.003 0.0274 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0717 1
Schistosoma mansoni hypothetical protein 0.0494 0.5888 0.5878
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0299 0.0854
Echinococcus granulosus transient receptor potential cation channel 0.0354 0.4194 0.4179
Loa Loa (eye worm) hypothetical protein 0.0015 0.0088 0.0128
Echinococcus multilocularis lamin 0.0033 0.0299 0.0275
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0351 0.0326
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.007 0.0045
Echinococcus granulosus cpg binding protein 0.0037 0.0349 0.0324
Echinococcus multilocularis transient receptor potential cation channel 0.0354 0.4194 0.4179
Echinococcus granulosus lamin dm0 0.0033 0.0299 0.0275
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0351 0.0326
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0274 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 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) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1961 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) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 9.285 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) 11.2202 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) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.