Detailed information for compound 1280776

Basic information

Technical information
  • TDR Targets ID: 1280776
  • Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(6-methyl- 1-benzofuran-3-yl)acetamide
  • MW: 274.338 | Formula: C14H14N2O2S
  • H donors: 1 H acceptors: 1 LogP: 2.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1coc2c1ccc(c2)C)NC1=NCCS1
  • InChi: 1S/C14H14N2O2S/c1-9-2-3-11-10(8-18-12(11)6-9)7-13(17)16-14-15-4-5-19-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16,17)
  • InChiKey: RMGDMCJTEQORBP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4,5-dihydrothiazol-2-yl)-2-(6-methylbenzofuran-3-yl)acetamide
  • N-(4,5-dihydrothiazol-2-yl)-2-(6-methyl-3-benzofuranyl)acetamide
  • N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanamide
  • MLS000056075
  • SMR000067179
  • T5256931
  • ZINC04144548

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
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
Trypanosoma cruzi hexokinase, putative 0.1082 0.9352 0.5
Leishmania major hexokinase, putative 0.1082 0.9352 0.5
Trypanosoma brucei hexokinase, putative 0.1082 0.9352 0.5
Brugia malayi hexokinase 0.1082 0.9352 0.9682
Trypanosoma brucei hexokinase 0.1082 0.9352 0.5
Loa Loa (eye worm) hypothetical protein 0.1082 0.9355 0.9685
Onchocerca volvulus 0.1082 0.9352 0.8863
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1106 0.9659 1
Echinococcus multilocularis hexokinase 0.1082 0.9352 0.5
Treponema pallidum hexokinase (hxk) 0.1082 0.9352 0.5
Entamoeba histolytica hexokinase 1 0.1082 0.9352 0.5
Loa Loa (eye worm) hexokinase 0.1082 0.9352 0.9682
Loa Loa (eye worm) hypothetical protein 0.0738 0.5047 0.5224
Loa Loa (eye worm) hexokinase 0.1082 0.9352 0.9682
Toxoplasma gondii hexokinase 0.1082 0.9352 0.5
Echinococcus multilocularis hexokinase 0.1082 0.9352 0.5
Onchocerca volvulus 0.1082 0.9352 0.8863
Plasmodium vivax hexokinase, putative 0.1082 0.9352 0.5
Echinococcus multilocularis hexokinase type 2 0.1082 0.9352 0.5
Schistosoma mansoni hexokinase 0.1082 0.9352 0.5
Echinococcus granulosus hexokinase 0.1082 0.9352 0.5
Brugia malayi Hexokinase family protein 0.0679 0.4306 0.4458
Entamoeba histolytica hexokinase 2 0.1082 0.9352 0.5
Brugia malayi hexokinase type II 0.0344 0.0115 0.0119
Echinococcus granulosus hexokinase 0.1082 0.9352 0.5
Trypanosoma brucei hexokinase 0.1082 0.9352 0.5
Brugia malayi Hexokinase family protein 0.1082 0.9352 0.9682
Leishmania major hexokinase, putative 0.1082 0.9352 0.5
Echinococcus granulosus hexokinase type 2 0.1082 0.9352 0.5
Trypanosoma cruzi hexokinase, putative 0.1082 0.9352 0.5
Echinococcus multilocularis hexokinase 0.1082 0.9352 0.5
Loa Loa (eye worm) hexokinase 0.0679 0.4306 0.4458
Onchocerca volvulus 0.1082 0.9352 0.8863
Brugia malayi nuclear hormone receptor 0.1106 0.9659 1
Loa Loa (eye worm) hypothetical protein 0.0344 0.0115 0.0119
Echinococcus granulosus hexokinase 0.1082 0.9352 0.5
Plasmodium falciparum hexokinase 0.1082 0.9352 0.5
Loa Loa (eye worm) hexokinase type II 0.1082 0.9352 0.9682
Loa Loa (eye worm) hypothetical protein 0.0344 0.0115 0.0119

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.3115 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) 3.6626 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) 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 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
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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