Detailed information for compound 1276387

Basic information

Technical information
  • TDR Targets ID: 1276387
  • Name: (Z)-[2-oxo-4-(3-propan-2-ylpyridin-1-ium-1-yl )-1,3-thiazol-5-ylidene]methanolate
  • MW: 248.301 | Formula: C12H12N2O2S
  • H donors: 1 H acceptors: 2 LogP: 1.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1sc(=O)[n-]c1[n+]1cccc(c1)C(C)C
  • InChi: 1S/C12H12N2O2S/c1-8(2)9-4-3-5-14(6-9)11-10(7-15)17-12(16)13-11/h3-8H,1-2H3
  • InChiKey: IHENSEAMJPFLTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-4-(3-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-5-ylidene]methanolate
  • [4-(3-isopropylpyridin-1-ium-1-yl)-2-oxo-thiazol-5-ylidene]methanolate
  • (Z)-[4-(3-isopropylpyridin-1-ium-1-yl)-2-oxo-thiazol-5-ylidene]methanolate
  • [4-(3-isopropyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate
  • (Z)-[4-(3-isopropyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate
  • [4-(3-isopropylpyridin-1-ium-1-yl)-2-keto-thiazol-5-ylidene]methanolate
  • (Z)-[4-(3-isopropylpyridin-1-ium-1-yl)-2-keto-thiazol-5-ylidene]methanolate
  • ZINC00552113
  • MLS001030067
  • SMR000427244
  • STOCK3S-25784

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus geminin 0.0205 0.2328 0.3469
Schistosoma mansoni hypothetical protein 0.0205 0.2328 0.4542
Echinococcus granulosus fatty acid binding protein FABP2 0.0153 0.1385 0.1168
Echinococcus granulosus fatty acid binding protein FABP2 0.0153 0.1385 0.1168
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0351 0.5005 1
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0624 1 1
Onchocerca volvulus Matrilysin homolog 0.0077 0 0.5
Echinococcus multilocularis geminin 0.0205 0.2328 0.3469
Loa Loa (eye worm) matrixin family protein 0.0084 0.0128 0.0128
Echinococcus multilocularis fatty acid binding protein FABP2 0.0153 0.1385 0.1168
Schistosoma mansoni hypothetical protein 0.0205 0.2328 0.4542
Onchocerca volvulus Matrix metalloproteinase homolog 0.0077 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0351 0.5005 0.494
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0351 0.5005 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.0153 0.1385 0.1168
Schistosoma mansoni fatty acid binding protein 0.0153 0.1385 0.2619
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0351 0.5005 1
Schistosoma mansoni fatty acid binding protein 0.0153 0.1385 0.2619
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0351 0.5005 0.5005

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 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) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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