Detailed information for compound 1322542
Basic information
Technical information
- TDR Targets ID: 1322542
- Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N -[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-be nzothiophen-2-yl]acetamide
- MW: 444.593 | Formula: C20H20N4O2S3
-
H donors: 2
H acceptors: 4
LogP: 5.27
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(cc1)C(=O)c1c(NC(=O)CSc2nnc(s2)N)sc2c1CCCC2
- InChi: 1S/C20H20N4O2S3/c1-11-6-8-12(9-7-11)17(26)16-13-4-2-3-5-14(13)28-18(16)22-15(25)10-27-20-24-23-19(21)29-20/h6-9H,2-5,10H2,1H3,(H2,21,23)(H,22,25)
- InChiKey: CUBVIEZKHNXVIG-UHFFFAOYSA-N
Network
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Synonyms
- 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
- 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-[(4-methylphenyl)-oxomethyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
- 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
- 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(4-methylphenyl)carbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanamide
- MLS000335654
- SMR000253408
- T5248988
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | breast cancer 1, early onset | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.6245 | 0.6245 |
| Brugia malayi | FAD binding domain containing protein | 0.0448 | 1 | 1 |
| Brugia malayi | flavodoxin family protein | 0.0171 | 0.3601 | 0.3575 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0984 | 0.0618 |
| Schistosoma mansoni | NADH-cytochrome B5 reductase | 0.0051 | 0.0814 | 0.0442 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0051 | 0.0814 | 0.5 |
| Mycobacterium tuberculosis | Hypothetical oxidoreductase | 0.0051 | 0.0814 | 0.5 |
| Treponema pallidum | flavodoxin | 0.0171 | 0.3601 | 1 |
| Schistosoma mansoni | cytochrome B5 | 0.0051 | 0.0814 | 0.0442 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.039 | 0.039 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.039 | 0.0351 |
| Loa Loa (eye worm) | diaphorase | 0.0051 | 0.0814 | 0.0814 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0171 | 0.3601 | 0.5 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0397 | 0.8822 | 0.8717 |
| Mycobacterium tuberculosis | Possible electron transfer protein FdxB | 0.0051 | 0.0814 | 0.5 |
| Echinococcus granulosus | methionine synthase reductase | 0.0277 | 0.6036 | 0.6036 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.039 | 0.039 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0448 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0171 | 0.3601 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0448 | 1 | 1 |
| Echinococcus granulosus | cytochrome b5 reductase 4 | 0.0051 | 0.0814 | 0.0814 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0222 | 0.4779 | 1 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0171 | 0.3601 | 0.3033 |
| Chlamydia trachomatis | sulfite reductase | 0.0277 | 0.6036 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.039 | 0.0351 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0448 | 1 | 1 |
| Plasmodium falciparum | S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative | 0.0171 | 0.3601 | 0.3033 |
| Echinococcus multilocularis | methionine synthase reductase | 0.0277 | 0.6036 | 0.6036 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0171 | 0.3601 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.6245 | 0.6245 |
| Schistosoma mansoni | diflavin oxidoreductase | 0.0222 | 0.4779 | 0.4567 |
| Brugia malayi | Cytochrome b5-like Heme/Steroid binding domain containing protein | 0.0051 | 0.0814 | 0.0778 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.039 | 0.039 |
| Mycobacterium tuberculosis | Probable monooxygenase | 0.0051 | 0.0814 | 0.5 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0171 | 0.3601 | 0.5 |
| Mycobacterium tuberculosis | Possible oxygenase | 0.0051 | 0.0814 | 0.5 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0448 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.039 | 0.039 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0277 | 0.6036 | 0.5875 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.004 | 0.004 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0397 | 0.8822 | 1 |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0171 | 0.3601 | 0.3033 |
| Giardia lamblia | Hypothetical protein | 0.0397 | 0.8822 | 1 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.6245 | 0.6245 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0448 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0448 | 1 | 1 |
| Echinococcus granulosus | NADH cytochrome b5 reductase 3 | 0.0051 | 0.0814 | 0.0814 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0448 | 1 | 1 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0984 | 0.0948 |
| Loa Loa (eye worm) | hypothetical protein | 0.0448 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0171 | 0.3601 | 0.3033 |
| Trypanosoma cruzi | NADPH--cytochrome P450 reductase, putative | 0.0171 | 0.3601 | 0.3033 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0376 | 0.0376 |
| Trypanosoma brucei | S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative | 0.0171 | 0.3601 | 0.3033 |
| Brugia malayi | diaphorase | 0.0051 | 0.0814 | 0.0778 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.039 | 0.039 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0222 | 0.4779 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0448 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.039 | 0.039 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0448 | 1 | 1 |
| Leishmania major | p450 reductase, putative | 0.0448 | 1 | 1 |
| Onchocerca volvulus | 0.0051 | 0.0814 | 0.7145 | |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0171 | 0.3601 | 0.3033 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0226 | 0.4858 | 0.4649 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0984 | 0.0618 |
| Echinococcus granulosus | cytochrome b5 reductase 4 | 0.0051 | 0.0814 | 0.0814 |
| Loa Loa (eye worm) | cytochrome b5 reductase 4 | 0.0051 | 0.0814 | 0.0814 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0448 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | cytochrome b5 reductase 4 | 0.0051 | 0.0814 | 0.0814 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0448 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0277 | 0.6036 | 0.602 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0448 | 1 | 1 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0448 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0171 | 0.3601 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0277 | 0.6036 | 0.6036 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0397 | 0.8822 | 0.8717 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0397 | 0.8822 | 0.8159 |
| Echinococcus granulosus | lamin | 0.0033 | 0.039 | 0.039 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.039 | 0.039 |
| Echinococcus multilocularis | NADH cytochrome b5 reductase 3 | 0.0051 | 0.0814 | 0.0814 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.039 | 0.039 |
| Onchocerca volvulus | 0.0058 | 0.0984 | 1 | |
| Plasmodium falciparum | NADPH--cytochrome P450 reductase, putative | 0.0171 | 0.3601 | 0.3033 |
| Loa Loa (eye worm) | flavodoxin family protein | 0.0171 | 0.3601 | 0.3601 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.6245 | 0.6229 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0141 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No 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) | 11.6891 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 (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 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) | 22.3872 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | 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) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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 binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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) | 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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: CHEMBL1454802
Bibliographic References
No literature references available for this target.
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