Detailed information for compound 1877841
Basic information
Technical information
- Name: Unnamed compound
- MW: 261.343 | Formula: C13H15N3OS
-
H donors: 0
H acceptors: 0
LogP: 3.4
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=C)C/N=c/1\scc(n1/N=C/c1ccco1)C
- InChi: 1S/C13H15N3OS/c1-10(2)7-14-13-16(11(3)9-18-13)15-8-12-5-4-6-17-12/h4-6,8-9H,1,7H2,2-3H3/b14-13-,15-8+
- InChiKey: MBXPWGZGCVBITK-PYJOTRNSSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | 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 |
|---|---|---|---|---|---|
| Echinococcus granulosus | pyruvate kinase | pyruvate kinase, muscle | 605 aa | 521 aa | 34.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | steroid hormone receptor | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | nuclear hormone receptor | 0.0012 | 0.0005 | 0.0005 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.8988 | 1 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8988 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.8988 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.5089 | 0.5659 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Brugia malayi | ecdysteroid receptor | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0012 | 0.0005 | 0.0005 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0012 | 0.0005 | 0.0005 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.8988 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0012 | 0.0005 | 0.0005 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.8988 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0012 | 0.0005 | 0.0005 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.6273 | 0.6271 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8988 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0012 | 0.0005 | 0.0005 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8988 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0012 | 0.0005 | 0.0005 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8988 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0012 | 0.0005 | 0.0005 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.8988 | 1 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.5089 | 0.5659 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8988 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.8988 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8988 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.8988 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0012 | 0.0005 | 0.0005 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0012 | 0.0005 | 0.0005 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.8988 | 0.5 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.8988 | 0.5 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.8988 | 0.8988 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0012 | 0.0005 | 0.0005 |
| Brugia malayi | Pyruvate kinase, muscle isozyme | 0.004 | 0.8988 | 0.8988 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.8988 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0012 | 0.0005 | 0.0005 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8988 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 0.8988 | 0.8988 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8988 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0012 | 0.0005 | 0.0005 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2715 | 0.2712 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8988 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8988 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 0.8988 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8988 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8988 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0012 | 0.0005 | 0.0005 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.8913 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 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 (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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) | 630.9573 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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.
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: CHEMBL3199318
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.