Detailed information for compound 1405967

Basic information

Technical information
  • TDR Targets ID: 1405967
  • Name: ethyl 2-[[2-[(3-fluorobenzoyl)amino]-4-methyl 1,3-thiazole-5-carbonyl]amino]acetate
  • MW: 365.379 | Formula: C16H16FN3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)c1sc(nc1C)NC(=O)c1cccc(c1)F
  • InChi: 1S/C16H16FN3O4S/c1-3-24-12(21)8-18-15(23)13-9(2)19-16(25-13)20-14(22)10-5-4-6-11(17)7-10/h4-7H,3,8H2,1-2H3,(H,18,23)(H,19,20,22)
  • InChiKey: DVPBEXPNYNWGRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[2-[(3-fluorobenzoyl)amino]-4-methyl-thiazole-5-carbonyl]amino]acetate
  • 2-[[[2-[[(3-fluorophenyl)-oxomethyl]amino]-4-methyl-5-thiazolyl]-oxomethyl]amino]acetic acid ethyl ester
  • 2-[[2-[(3-fluorobenzoyl)amino]-4-methyl-thiazole-5-carbonyl]amino]acetic acid ethyl ester
  • ethyl 2-[[2-[(3-fluorophenyl)carbonylamino]-4-methyl-1,3-thiazol-5-yl]carbonylamino]ethanoate
  • MLS000121593
  • SMR000118943
  • {[2-(3-Fluoro-benzoylamino)-4-methyl-thiazole-5-carbonyl]-amino}-acetic acid ethyl ester
  • ASN 05021520
  • ZINC04218063

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0374 0.3399 0.5
Entamoeba histolytica hypothetical protein 0.0702 0.6489 0.6489
Entamoeba histolytica hypothetical protein 0.0374 0.3399 0.3399
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9091 0.9091
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0374 0.3399 0.5
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0374 0.3399 0.3399
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0374 0.3399 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0374 0.3399 0.3399
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0374 0.3399 0.5
Entamoeba histolytica hypothetical protein 0.0702 0.6489 0.6489

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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