Detailed information for compound 1347838
Basic information
Technical information
- TDR Targets ID: 1347838
- Name: 2-(1-adamantyl)-[1,3]thiazolo[2,3-f][1,3,5]tr iazine-4-thione
- MW: 303.446 | Formula: C15H17N3S2
-
H donors: 0
H acceptors: 0
LogP: 3.41
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: S=c1nc(nc2n1ccs2)C12CC3CC(C2)CC(C1)C3
- InChi: 1S/C15H17N3S2/c19-13-16-12(17-14-18(13)1-2-20-14)15-6-9-3-10(7-15)5-11(4-9)8-15/h1-2,9-11H,3-8H2
- InChiKey: WGXOMZOBLHHMHZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(1-adamantyl)thiazolo[2,3-f][1,3,5]triazine-4-thione
- 2-(1-adamantyl)-4-thiazolo[2,3-f][1,3,5]triazinethione
- ZINC05559830
- T0512-7765
- MLS001004996
- SMR000348552
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 | pyruvate kinase, muscle | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0012 | 0.0006 | 0.0006 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.3745 | 0.3742 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.3745 | 0.3742 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.7253 | 0.7251 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.7041 | 0.7039 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.7253 | 0.7251 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.7253 | 0.7251 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.3745 | 0.3745 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0012 | 0.0006 | 0.0006 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.7253 | 0.7251 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.7253 | 0.7251 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.1043 | 0.1038 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.3745 | 0.1038 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1871 | 0.1867 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0012 | 0.0006 | 0.0006 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.5661 | 0.5659 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.7253 | 0.7251 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 0.7253 | 0.7251 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0012 | 0.0006 | 0.0006 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.1043 | 0.1038 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0012 | 0.0006 | 0.0006 |
| Schistosoma mansoni | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.7253 | 0.7253 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.1871 | 0.1871 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | nuclear hormone receptor | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.7253 | 0.7253 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.7253 | 0.7251 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.3745 | 0.5 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.3745 | 0.3742 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.1255 | 0.1251 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.7253 | 0.7251 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.3745 | 0.5 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.3745 | 0.3742 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.3745 | 0.1038 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0012 | 0.0006 | 0.0006 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 1 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.7253 | 0.7251 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.7253 | 0.7251 | |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.7253 | 0.7251 |
| Onchocerca volvulus | 0.0033 | 0.7253 | 0.7251 | |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0012 | 0.0006 | 0.0006 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.7253 | 0.7251 |
| Brugia malayi | ecdysteroid receptor | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.6979 | 0.6977 |
| Brugia malayi | steroid hormone receptor | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0012 | 0.0006 | 0.0006 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.3021 | 0.3017 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.3745 | 0.1038 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0012 | 0.0006 | 0.0006 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0012 | 0.0006 | 0.0006 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 1 | 1 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.1255 | 0.1251 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.5661 | 0.5659 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.5661 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.3745 | 0.1038 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.3745 | 0.3742 |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.1255 | 0.1251 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0071 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 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) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 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) | 39.8107 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 |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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: CHEMBL1447433
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.