Detailed information for compound 1502917

Basic information

Technical information
  • TDR Targets ID: 1502917
  • Name: ethyl 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)ox yacetyl]amino]-1,3-thiazol-4-yl]acetate
  • MW: 402.421 | Formula: C19H18N2O6S
  • H donors: 1 H acceptors: 4 LogP: 2.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1csc(n1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
  • InChi: 1S/C19H18N2O6S/c1-3-25-17(23)7-12-10-28-19(20-12)21-16(22)9-26-13-4-5-14-11(2)6-18(24)27-15(14)8-13/h4-6,8,10H,3,7,9H2,1-2H3,(H,20,21,22)
  • InChiKey: QFNGSSPVKXWOFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[2-[[2-(4-methyl-2-oxo-chromen-7-yl)oxyacetyl]amino]thiazol-4-yl]acetate
  • 2-[2-[[2-[(4-methyl-2-oxo-7-chromenyl)oxy]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester
  • 2-[2-[[2-(2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]thiazol-4-yl]acetic acid ethyl ester
  • ethyl 2-[2-[2-(4-methyl-2-oxo-chromen-7-yl)oxyethanoylamino]-1,3-thiazol-4-yl]ethanoate
  • BAS 05151908
  • ZINC00790630
  • Oprea1_038394
  • MLS000764865
  • SMR000290470

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens ataxin 2 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 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0257 0.3673 0.3673
Loa Loa (eye worm) hypothetical protein 0.0089 0.0815 0.0815
Treponema pallidum licC protein (licC) 0.0103 0.1057 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0204 0.2761 0.2761
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0257 0.3673 0.3673
Echinococcus multilocularis dual specificity 0.0091 0.0839 0.0839
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.034 0.5077 0.5077
Loa Loa (eye worm) hypothetical protein 0.0123 0.1392 0.1392
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0051 0.0051
Schistosoma mansoni tyrosine kinase 0.034 0.5077 0.5077
Echinococcus multilocularis geminin 0.0205 0.278 0.278
Loa Loa (eye worm) hypothetical protein 0.0062 0.0358 0.0358
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0062 0.0347 0.3757
Plasmodium vivax serine/threonine kinase-1, putative 0.0062 0.0347 1
Echinococcus granulosus roundabout 2 0.0062 0.0358 0.0358
Echinococcus granulosus neuroglian 0.0049 0.0129 0.0129
Echinococcus granulosus twitchin 0.005 0.0152 0.0152
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0062 0.0347 0.3757
Schistosoma mansoni tyrosine kinase 0.0629 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0629 1 1
Brugia malayi Protein kinase domain containing protein 0.0204 0.2761 0.2761
Leishmania major protein kinase, putative 0.0062 0.0347 0.3757
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0423 0.65 0.65
Entamoeba histolytica protein kinase, putative 0.0091 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0027 0.0027
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0091 0.0839 0.0839
Echinococcus granulosus epidermal growth factor receptor 0.034 0.5077 0.5077
Loa Loa (eye worm) hypothetical protein 0.0062 0.0358 0.0358
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0062 0.0347 0.3757
Echinococcus multilocularis 0.0193 0.259 0.259
Loa Loa (eye worm) TK/EGFR protein kinase 0.0629 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0051 0.0051
Leishmania major protein kinase, putative 0.0062 0.0347 0.3757
Echinococcus granulosus hypothetical protein 0.006 0.0323 0.0323
Schistosoma mansoni tyrosine kinase 0.034 0.5077 0.5077
Entamoeba histolytica protein kinase, putative 0.0091 0.0839 1
Schistosoma mansoni tyrosine kinase 0.0204 0.2761 0.2761
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0564 0.8893 1
Echinococcus multilocularis neuroglian 0.0049 0.0129 0.0129
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0051 0.0051
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0347 1
Brugia malayi cell division control protein 2 homolog 0.0044 0.0051 0.0051
Echinococcus multilocularis insulin receptor 0.0204 0.2761 0.2761
Schistosoma mansoni tyrosine kinase 0.0332 0.4953 0.4953
Echinococcus granulosus cyclin dependent kinase 5 0.0044 0.0051 0.0051
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0564 0.8893 0.5
Giardia lamblia Kinase, CMGC CLK 0.0062 0.0347 1
Echinococcus granulosus geminin 0.0205 0.278 0.278
Loa Loa (eye worm) hypothetical protein 0.0055 0.0229 0.0229
Echinococcus granulosus epidermal growth factor receptor 0.0629 1 1
Echinococcus multilocularis 0.006 0.0323 0.0323
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0347 0.0347
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0062 0.0347 0.3757
Echinococcus multilocularis cyclin dependent kinase 0.0044 0.0051 0.0051
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0091 0.0839 1
Brugia malayi Protein kinase domain containing protein 0.0044 0.0051 0.0051
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0204 0.2761 0.2761
Entamoeba histolytica protein kinase domain containing protein 0.0091 0.0839 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0062 0.0347 0.2943
Echinococcus granulosus dual specificity protein kinase clk2 0.0062 0.0347 0.0347
Schistosoma mansoni tyrosine kinase 0.0204 0.2761 0.2761
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0839 0.0839
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0055 0.0229 0.0229
Onchocerca volvulus Tyrosine kinase homolog 0.0454 0.7023 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0815 0.0815
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0323 0.0323
Schistosoma mansoni cell adhesion molecule 0.0055 0.0229 0.0229
Brugia malayi Protein kinase domain containing protein 0.0091 0.0839 0.0839
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0044 0.0051 0.0051
Schistosoma mansoni hypothetical protein 0.0205 0.278 0.278
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0091 0.0839 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0564 0.8893 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.0839 1
Echinococcus granulosus insulin receptor 0.0204 0.2761 0.2761
Plasmodium falciparum protein serine/threonine kinase-1 0.0062 0.0347 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0204 0.2761 0.2761
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0044 0.0051 0.0051
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0501 0.7826 0.7826
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0062 0.0347 0.3757
Brugia malayi Immunoglobulin I-set domain containing protein 0.0501 0.7826 0.7826
Loa Loa (eye worm) hypothetical protein 0.0257 0.3673 0.3673
Schistosoma mansoni nephrin 0.0049 0.0129 0.0129
Echinococcus granulosus dual specificity 0.0091 0.0839 0.0839
Echinococcus multilocularis epidermal growth factor receptor 0.034 0.5077 0.5077
Schistosoma mansoni tyrosine kinase 0.0332 0.4953 0.4953
Schistosoma mansoni hypothetical protein 0.0205 0.278 0.278
Brugia malayi Protein kinase domain containing protein 0.0062 0.0347 0.0347
Echinococcus granulosus cyclin dependent kinase 0.0044 0.0051 0.0051
Echinococcus multilocularis cyclin dependent kinase 5 0.0044 0.0051 0.0051
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0062 0.0347 0.0347
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0103 0.1057 1
Entamoeba histolytica hypothetical protein 0.0091 0.0839 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0062 0.0347 0.0347
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0051 0.0051
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0347 0.0347
Echinococcus granulosus cyclin dependent kinase 1 0.0044 0.0051 0.0051
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0564 0.8893 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.0051 0.0051
Brugia malayi hypothetical protein 0.0123 0.1392 0.1392
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0257 0.3673 0.3673
Schistosoma mansoni tyrosine kinase 0.0332 0.4953 0.4953
Loa Loa (eye worm) hypothetical protein 0.0123 0.1392 0.1392
Echinococcus multilocularis roundabout 2 0.0062 0.0358 0.0358
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0062 0.0347 0.3757
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.0051 0.0051

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1683 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5221 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) 0.92 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) 13.1154 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 (binding) = 19.9526 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) = 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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