Detailed information for compound 871065
Basic information
Technical information
- TDR Targets ID: 871065
- Name: methyl 4-amino-3-(2,5-difluorophenyl)-2-sulfa nylidene-1,3-thiazole-5-carboxylate
- MW: 302.32 | Formula: C11H8F2N2O2S2
-
H donors: 1
H acceptors: 1
LogP: 2.94
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)c1sc(=S)n(c1N)c1cc(F)ccc1F
- InChi: 1S/C11H8F2N2O2S2/c1-17-10(16)8-9(14)15(11(18)19-8)7-4-5(12)2-3-6(7)13/h2-4H,14H2,1H3
- InChiKey: WXSUSDCJGKGPOH-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- methyl 4-amino-3-(2,5-difluorophenyl)-2-thioxo-thiazole-5-carboxylate
- 4-amino-3-(2,5-difluorophenyl)-2-thioxo-5-thiazolecarboxylic acid methyl ester
- 4-amino-3-(2,5-difluorophenyl)-2-thioxo-thiazole-5-carboxylic acid methyl ester
- MLS000095486
- SMR000031040
- methyl 4-amino-3-(2,5-difluorophenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Homo sapiens | arachidonate 15-lipoxygenase | Starlite/ChEMBL | No references |
| Homo sapiens | vitamin D (1,25- dihydroxyvitamin D3) receptor | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Brugia malayi | steroid hormone receptor | vitamin D (1,25- dihydroxyvitamin D3) receptor | 427 aa | 416 aa | 24.5 % |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | arachidonate 15-lipoxygenase | 662 aa | 590 aa | 23.9 % |
| Plasmodium falciparum | 3-oxoacyl-[acyl-carrier-protein] reductase | hydroxysteroid (17-beta) dehydrogenase 10 | 252 aa | 251 aa | 24.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | lipoxygenase domain containing protein | 0.0024 | 0.012 | 0.012 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0114 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Schistosoma mansoni | kinase | 0.0058 | 0.386 | 0.386 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0069 | 0.5097 | 0.5097 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.012 | 0.012 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.5887 | 0.5887 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.4586 | 0.4586 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0069 | 0.5097 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Echinococcus granulosus | Polycystic kidney disease protein | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | lipoxygenase | 0.0067 | 0.4811 | 0.4811 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.5887 | 0.5887 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.5097 | 1 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Echinococcus multilocularis | RUN | 0.0024 | 0.012 | 0.012 |
| Brugia malayi | Doublecortin family protein | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.5887 | 0.5887 |
| Schistosoma mansoni | lipoxygenase | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Echinococcus granulosus | lipoxygenase domain containing protein | 0.0024 | 0.012 | 0.012 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.5887 | 0.5887 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0067 | 0.4811 | 0.4811 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0069 | 0.5097 | 0.5097 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0069 | 0.5097 | 0.5097 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 1 | 1 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 1 | 1 |
| Schistosoma mansoni | loxhd1 | 0.0024 | 0.012 | 0.012 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0024 | 0.012 | 0.012 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0114 | 1 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0114 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0056 | 0.3695 | 0.3695 |
| Loa Loa (eye worm) | doublecortin family protein | 0.0024 | 0.012 | 0.012 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 1 | 1 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.5097 | 0.5097 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.5097 | 1 |
| Schistosoma mansoni | rab6-interacting | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | rab6-interacting | 0.0024 | 0.012 | 0.012 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.012 | 0.012 |
| Echinococcus granulosus | lipoxygenase domain containing protein | 0.0024 | 0.012 | 0.012 |
| Echinococcus multilocularis | Polycystic kidney disease protein | 0.0024 | 0.012 | 0.012 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.5887 | 0.5887 |
| Giardia lamblia | Kinase, PLK | 0.0114 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0024 | 0.012 | 0.012 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0056 | 0.3695 | 0.3695 |
| Echinococcus multilocularis | lipoxygenase domain containing protein | 0.0024 | 0.012 | 0.012 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 1 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0067 | 0.4811 | 0.4811 |
| Plasmodium vivax | multidomain scavenger receptor, putative | 0.0024 | 0.012 | 1 |
| Schistosoma mansoni | polycystin 1-related | 0.0024 | 0.012 | 0.012 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.5887 | 0.5887 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.5887 | 0.5887 |
| Plasmodium falciparum | LCCL domain-containing protein | 0.0024 | 0.012 | 1 |
| Echinococcus granulosus | RUN | 0.0024 | 0.012 | 0.012 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.5097 | 0.5097 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 10.42 uM | DNDI | DNDI. | No reference |
| IC50 (functional) | > 66 uM | PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | > 66 uM | PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Texas Red Assay. (Class of assay: confirmatory) | 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.3714 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Fluorescein Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.8876 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation in Primary Screen. (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) | 25.1189 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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 |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Trypanosoma brucei gambiense | |||
| 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.
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
- ChEMBL: CHEMBL1459280
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
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