Detailed information for compound 1090137
Basic information
Technical information
- TDR Targets ID: 1090137
- Name: 2-[2,4-di(phenyl)-1,3-thiazol-5-yl]acetic aci d
- MW: 295.356 | Formula: C17H13NO2S
-
H donors: 1
H acceptors: 3
LogP: 3.77
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cc1sc(nc1c1ccccc1)c1ccccc1
- InChi: 1S/C17H13NO2S/c19-15(20)11-14-16(12-7-3-1-4-8-12)18-17(21-14)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,20)
- InChiKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N
Network
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Synonyms
- 2-[2,4-di(phenyl)thiazol-5-yl]acetic acid
- 2-[2,4-di(phenyl)-5-thiazolyl]acetic acid
- 2-[2,4-di(phenyl)-1,3-thiazol-5-yl]ethanoic acid
- 2-(2,4-diphenyl-1,3-thiazol-5-yl)acetic acid
- MLS000327963
- SMR000168586
- 4K-539S
- Oprea1_148343
- Bionet2_000936
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | prostaglandin D2 receptor 2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0759 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0057 | 0.2717 | 0.2622 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0759 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0759 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3188 | 0.3099 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0759 | 0.5 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0057 | 0.2717 | 0.2622 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0759 | 0.5 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0759 | 1 |
| Leishmania major | cytochrome p450-like protein | 0.0057 | 0.2717 | 1 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0759 | 0.0638 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0759 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3188 | 0.3099 |
| Brugia malayi | Cytochrome P450 family protein | 0.0057 | 0.2717 | 0.2622 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3188 | 0.3099 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0057 | 0.2717 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0057 | 0.2717 | 0.2622 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0057 | 0.2717 | 0.2622 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0759 | 0.5 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0759 | 0.0638 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0057 | 0.2717 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0057 | 0.2717 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0759 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0102 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0057 | 0.2717 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3188 | 0.3099 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0759 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Efficacy (functional) | > 70 % | Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay relative to control | ChEMBL. | 20031403 |
| IC50 (functional) | = 0.87 uM | Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay | ChEMBL. | 20031403 |
| IC50 (binding) | = 0.87 uM | Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells | ChEMBL. | 20031403 |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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 Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.9341 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 (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) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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 |
| Potency (functional) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | 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.
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: CHEMBL592001
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.