Detailed information for compound 1394272
Basic information
Technical information
- TDR Targets ID: 1394272
- Name: 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)sulfan yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-y l)ethanone
- MW: 505.676 | Formula: C22H27N5O3S3
-
H donors: 1
H acceptors: 5
LogP: 4.18
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CCCCNc1nnc(s1)SCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
- InChi: 1S/C22H27N5O3S3/c1-2-3-10-23-21-24-25-22(32-21)31-16-20(28)26-11-13-27(14-12-26)33(29,30)19-9-8-17-6-4-5-7-18(17)15-19/h4-9,15H,2-3,10-14,16H2,1H3,(H,23,24)
- InChiKey: DKMVGJQZEYWODS-UHFFFAOYSA-N
Network
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Synonyms
- 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2-naphthylsulfonyl)piperazin-1-yl]ethanone
- 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)thio]-1-[4-(2-naphthylsulfonyl)-1-piperazinyl]ethanone
- 2-[(5-butylamino-1,3,4-thiadiazol-2-yl)thio]-1-[4-(2-naphthylsulfonyl)piperazin-1-yl]ethanone
- MLS000536002
- SMR000155332
- T0519-3533
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.6545 | 0.6545 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.6859 | 0.6859 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.6859 | 0.6859 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.6859 | 0.6859 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.6859 | 0.6859 |
| Echinococcus granulosus | lamin | 0.0033 | 0.6859 | 0.6859 |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 0.5 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.6859 | 0.6064 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0704 | 0.0704 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.6859 | 0.6859 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.6859 | 0.6621 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.5038 | 0.5038 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6859 | 0.6064 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.6859 | 0.6859 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 1 | 0.5 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.5038 | 0.5 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 1 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.6616 | 0.6616 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.6859 | 0.6621 |
| Echinococcus multilocularis | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 1 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.6859 | 0.6859 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.6859 | 0.6064 |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 0.5 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 1 | 0.5 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.6859 | 0.6859 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.5038 | 0.5038 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 1 | 1 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 1 | 0.5 |
| Echinococcus granulosus | pyruvate kinase | 0.0021 | 0.2019 | 0.2019 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.2213 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 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 Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 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) | 23.1093 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 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) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 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) | 79.4328 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: CHEMBL1526308
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.