Detailed information for compound 1453095

Basic information

Technical information
  • TDR Targets ID: 1453095
  • Name: N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carba mothioyl]furan-2-carboxamide
  • MW: 343.423 | Formula: C16H13N3O2S2
  • H donors: 2 H acceptors: 2 LogP: 4.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1ccco1)Nc1scc(n1)c1ccc(cc1)C
  • InChi: 1S/C16H13N3O2S2/c1-10-4-6-11(7-5-10)12-9-23-16(17-12)19-15(22)18-14(20)13-3-2-8-21-13/h2-9H,1H3,(H2,17,18,19,20,22)
  • InChiKey: CNLKDVWPAFAZQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[4-(4-methylphenyl)thiazol-2-yl]carbamothioyl]furan-2-carboxamide
  • N-[[[4-(4-methylphenyl)-2-thiazolyl]amino]-thioxomethyl]-2-furancarboxamide
  • N-[[4-(4-methylphenyl)thiazol-2-yl]thiocarbamoyl]-2-furamide
  • N-({[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino}carbonothioyl)-2-furamide
  • SMR000272581
  • STOCK3S-71920
  • ZINC00461014
  • MLS000680614

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Sus scrofa Calpain 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calpain Calpain 2   324 aa 322 aa 31.7 %
Schistosoma mansoni calpain (C02 family) Calpain 2   324 aa 318 aa 24.2 %
Plasmodium vivax hypothetical protein, conserved Calpain 2   324 aa 277 aa 19.9 %
Echinococcus multilocularis calpain Calpain 2   324 aa 320 aa 31.9 %
Echinococcus granulosus calpain A Calpain 2   324 aa 297 aa 27.6 %
Schistosoma japonicum Calpain-9, putative Calpain 2   324 aa 275 aa 27.6 %
Echinococcus multilocularis hypothetical protein Calpain 2   324 aa 297 aa 27.9 %
Schistosoma mansoni calpain C (C02 family) Calpain 2   324 aa 319 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0082 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0078 0.9322 0.9322
Brugia malayi calpain family protein 1 0.0078 0.9322 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0082 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0069 0.7774 0.7774
Loa Loa (eye worm) hypothetical protein 0.0028 0.0873 0.0936
Brugia malayi hypothetical protein 0.0028 0.0873 0.0936
Echinococcus multilocularis calpain family protein 1, d 0.0055 0.5373 0.5373
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0082 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.3463 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3463 0.3463
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0873 0.4424
Toxoplasma gondii kringle domain-containing protein 0.0035 0.1973 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.9322 1
Brugia malayi Protein kinase domain containing protein 0.0035 0.1973 0.2117
Brugia malayi hypothetical protein 0.0043 0.3463 0.3714
Schistosoma mansoni hypothetical protein 0.0043 0.3463 0.3463
Entamoeba histolytica hypothetical protein 0.0043 0.3463 1
Schistosoma mansoni P2X receptor subunit 0.0069 0.7774 0.7774
Loa Loa (eye worm) calpain family protein 1 0.0078 0.9322 1
Echinococcus granulosus p2X purinoceptor 4 0.0069 0.7774 0.7774
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1973 1
Echinococcus multilocularis p2X purinoceptor 4 0.0069 0.7774 0.7774
Schistosoma mansoni hypothetical protein 0.0035 0.1973 0.1973
Echinococcus multilocularis tissue type plasminogen activator 0.0035 0.1973 0.1973
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3463 0.3463
Loa Loa (eye worm) hypothetical protein 0.0078 0.9322 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0873 0.4424
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.171 0.1835
Loa Loa (eye worm) hypothetical protein 0.0049 0.433 0.4645
Echinococcus multilocularis calpain A 0.0082 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0069 0.7774 0.7774
Loa Loa (eye worm) hypothetical protein 0.0035 0.1973 0.2117
Brugia malayi Kringle domain containing protein 0.0035 0.1973 0.2117
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0873 0.4424
Onchocerca volvulus 0.0055 0.5373 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.433 0.4645
Entamoeba histolytica hypothetical protein 0.0043 0.3463 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0035 0.1973 0.2117
Schistosoma mansoni hypothetical protein 0.0033 0.171 0.171
Echinococcus granulosus p2X purinoceptor 4 0.0069 0.7774 0.7774
Loa Loa (eye worm) hypothetical protein 0.0033 0.171 0.1835
Loa Loa (eye worm) hypothetical protein 0.0055 0.5373 0.5764
Echinococcus granulosus tissue type plasminogen activator 0.0035 0.1973 0.1973
Schistosoma mansoni P2X receptor subunit 0.0069 0.7774 0.7774
Schistosoma mansoni P2X receptor subunit 0.0069 0.7774 0.7774
Leishmania major hypothetical protein, conserved 0.0035 0.1973 1
Leishmania major hypothetical protein, conserved 0.0028 0.0873 0.4424
Brugia malayi calpain family protein 1 0.0078 0.9322 1
Loa Loa (eye worm) calpain family protein 1 0.0055 0.5373 0.5764
Plasmodium falciparum cysteine repeat modular protein 1 0.0035 0.1973 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3463 0.3463
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.433 0.4645
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0082 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0873 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0035 0.1973 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.433 0.4645
Echinococcus granulosus p2X purinoceptor 4 0.0069 0.7774 0.7774
Loa Loa (eye worm) hypothetical protein 0.0055 0.5373 0.5764
Schistosoma mansoni P2X receptor subunit 0.0069 0.7774 0.7774
Entamoeba histolytica hypothetical protein 0.0043 0.3463 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.464390285 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] ChEMBL. No reference
Potency (functional) 2.6169 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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