Detailed information for compound 1336007
Basic information
Technical information
- TDR Targets ID: 1336007
- Name: 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol- 5-yl]propyl]-4-(4-methoxyphenyl)piperazine
- MW: 436.507 | Formula: C23H28N6O3
-
H donors: 0
H acceptors: 3
LogP: 3.34
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC1)c1ccc(cc1)OC
- InChi: 1S/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3
- InChiKey: BCQSDTJMYSQHCQ-UHFFFAOYSA-N
Network
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Synonyms
- 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]propyl]-4-(4-methoxyphenyl)piperazine
- 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazine
- ASN 05557948
- 1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
- MLS000070739
- SMR000005028
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Human immunodeficiency virus 1 | Aberrant vpr protein | Starlite/ChEMBL | No references |
| Homo sapiens | glutaminase | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | geminin | 0.0205 | 0.5987 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0484 | 0.0484 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0119 | 0.3236 | 0.3236 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.5987 | 0.5783 |
| Loa Loa (eye worm) | hypothetical protein | 0.0119 | 0.3236 | 0.3236 |
| Echinococcus granulosus | baculoviral IAP repeat containing protein | 0.0119 | 0.3236 | 0.5002 |
| Loa Loa (eye worm) | glutaminase 2 | 0.033 | 1 | 1 |
| Onchocerca volvulus | 0.0119 | 0.3236 | 1 | |
| Schistosoma mansoni | glutaminase | 0.033 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1209 | 0.1318 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1209 | 0.1318 |
| Onchocerca volvulus | Deterin homolog | 0.0119 | 0.3236 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.1209 | 0.1209 |
| Echinococcus multilocularis | inhibitor of apoptosis protein | 0.0119 | 0.3236 | 0.5002 |
| Echinococcus granulosus | inhibitor of apoptosis protein | 0.0119 | 0.3236 | 0.5002 |
| Schistosoma mansoni | inhibitor of apoptosis (iap) domain family member | 0.0119 | 0.3236 | 0.2893 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1209 | 0.0762 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0484 | 0.0484 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0484 | 0.0484 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.1209 | 0.1209 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.5987 | 0.5783 |
| Schistosoma mansoni | hypothetical protein | 0.0119 | 0.3236 | 0.2893 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0465 | 0.0465 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0484 | 0.0484 |
| Echinococcus multilocularis | baculoviral IAP repeat containing protein | 0.0119 | 0.3236 | 0.5002 |
| Loa Loa (eye worm) | hypothetical protein | 0.0119 | 0.3236 | 0.3236 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0484 | 0.0484 |
| Loa Loa (eye worm) | glutaminase | 0.033 | 1 | 1 |
| Schistosoma mansoni | inhibitor of apoptosis protein | 0.0119 | 0.3236 | 0.2893 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1209 | 0.0762 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.028 | 0.8387 | 0.8387 |
| Trichomonas vaginalis | glutaminase, putative | 0.033 | 1 | 0.5 |
| Brugia malayi | follicle stimulating hormone receptor | 0.028 | 0.8387 | 0.8387 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1209 | 0.1318 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1209 | 0.1318 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1209 | 0.0762 |
| Mycobacterium ulcerans | glutaminase | 0.033 | 1 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.5987 | 1 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.0119 | 0.3236 | 0.3236 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.0418 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) | 6.3096 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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 BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 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) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | 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: CHEMBL1427976
Bibliographic References
No literature references available for this target.
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