Detailed information for compound 1586260
Basic information
Technical information
- TDR Targets ID: 1586260
- Name: N,N-dimethyl-4-[(4-methyl-3-oxido-1,3-thiazol -3-ium-2-yl)diazenyl]aniline
- MW: 262.331 | Formula: C12H14N4OS
-
H donors: 0
H acceptors: 1
LogP: 3.25
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CN(c1ccc(cc1)N=Nc1scc([n+]1[O-])C)C
- InChi: 1S/C12H14N4OS/c1-9-8-18-12(16(9)17)14-13-10-4-6-11(7-5-10)15(2)3/h4-8H,1-3H3
- InChiKey: WZSSFAANMFERST-UHFFFAOYSA-N
Network
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Synonyms
- N,N-dimethyl-4-(4-methyl-3-oxido-thiazol-3-ium-2-yl)azo-aniline
- N,N-dimethyl-4-[(4-methyl-3-oxido-2-thiazol-3-iumyl)azo]aniline
- dimethyl-[4-(4-methyl-3-oxido-thiazol-3-ium-2-yl)azophenyl]amine
- 60875-29-8
- NSC289748
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Human herpesvirus 4 (strain B95-8) | Latent membrane protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Trypanosoma brucei gambiense | phosphoglycerate kinase, putative | No references | |
| Trypanosoma brucei | phosphoglycerate kinase | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | phosphoglycerate kinase, putative | 0.0206 | 1 | 1 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
| Schistosoma mansoni | phosphoglycerate kinase | 0.0206 | 1 | 1 |
| Giardia lamblia | Phosphoglycerate kinase | 0.0206 | 1 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.2182 | 0.17 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3058 | 0.3058 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1157 | 0.1157 |
| Toxoplasma gondii | phosphoglycerate kinase PGKI | 0.0206 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 1 | 1 |
| Echinococcus granulosus | phosphoglycerate kinase 1 | 0.0206 | 1 | 1 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0206 | 1 | 1 |
| Trichomonas vaginalis | phosphoglycerate kinase, putative | 0.0206 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3058 | 0.215 |
| Leishmania major | PAS-domain containing phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3058 | 0.2631 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0206 | 1 | 1 |
| Leishmania major | phosphoglycerate kinase B, cytosolic | 0.0206 | 1 | 1 |
| Trypanosoma cruzi | PAS-domain containing phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3058 | 0.215 |
| Wolbachia endosymbiont of Brugia malayi | phosphoglycerate kinase | 0.0206 | 1 | 0.5 |
| Mycobacterium ulcerans | phosphoglycerate kinase | 0.0206 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1157 | 0.0612 |
| Treponema pallidum | phosphoglycerate kinase | 0.0206 | 1 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.2182 | 0.2182 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3058 | 0.3058 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.2182 | 0.2182 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3058 | 0.2631 |
| Brugia malayi | hypothetical protein | 0.003 | 0.058 | 0.058 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3058 | 0.215 |
| Mycobacterium tuberculosis | Probable phosphoglycerate kinase Pgk | 0.0206 | 1 | 0.5 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0206 | 1 | 1 |
| Trichomonas vaginalis | phosphoglycerate kinase, putative | 0.0206 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3058 | 0.215 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3058 | 0.3058 |
| Schistosoma mansoni | phosphoglycerate kinase | 0.0206 | 1 | 1 |
| Leishmania major | phosphoglycerate kinase C, glycosomal | 0.0206 | 1 | 1 |
| Trypanosoma cruzi | PAS-domain containing phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3058 | 0.2631 |
| Plasmodium falciparum | phosphoglycerate kinase | 0.0206 | 1 | 1 |
| Mycobacterium leprae | Probable phosphoglycerate kinase Pgk | 0.0206 | 1 | 0.5 |
| Entamoeba histolytica | phosphoglycerate kinase, putative | 0.0206 | 1 | 0.5 |
| Trypanosoma cruzi | 3-phosphoglycerate kinase, glycosomal | 0.0075 | 0.3002 | 0.257 |
| Echinococcus multilocularis | phosphoglycerate kinase 1 | 0.0206 | 1 | 1 |
| Brugia malayi | Phosphoglycerate kinase | 0.0075 | 0.3002 | 0.3002 |
| Chlamydia trachomatis | phosphoglycerate kinase | 0.0206 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3058 | 0.215 |
| Toxoplasma gondii | phosphoglycerate kinase PGKII | 0.0206 | 1 | 1 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0206 | 1 | 1 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0075 | 0.3002 | 0.257 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.2182 | 0.17 |
| Trypanosoma brucei | phosphoglycerate kinase, putative | 0.0075 | 0.3002 | 0.257 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | = 2.84 uM | PUBCHEM_BIOASSAY: Inhibitors of Epstein-Barr LMP1 inducible NF-kappaB luciferase reporter Measured in Cell-Based System Using Plate Reader - 2122-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586] | ChEMBL. | No reference |
| AC50 (functional) | = 5.714 uM | PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586] | ChEMBL. | No reference |
| AC50 (functional) | = 7.334 uM | PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586] | ChEMBL. | No reference |
| Potency (functional) | 1.9953 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 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 |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.9819 uM | PubChem BioAssay. qHTS for inhibitors of Phosphogylcerate Kinase: Hit Validation Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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) | 50.1187 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1893344
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.