Detailed information for compound 1411061
Basic information
Technical information
- TDR Targets ID: 1411061
- Name: 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5- yl]-(2-fluorophenyl)methyl]-4-(phenylmethyl)p iperazine
- MW: 486.541 | Formula: C27H27FN6O2
-
H donors: 0
H acceptors: 3
LogP: 3.95
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC1)Cc1ccccc1
- InChi: 1S/C27H27FN6O2/c28-23-9-5-4-8-22(23)26(33-14-12-32(13-15-33)17-20-6-2-1-3-7-20)27-29-30-31-34(27)18-21-10-11-24-25(16-21)36-19-35-24/h1-11,16,26H,12-15,17-19H2
- InChiKey: NPFJSHWFQCKVOT-UHFFFAOYSA-N
Network
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Synonyms
- 1-[[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-(2-fluorophenyl)methyl]-4-(phenylmethyl)piperazine
- 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-(benzyl)piperazine
- 1-[[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-(phenylmethyl)piperazine
- MLS000880342
- Oprea1_185078
- 1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-fluoro-phenyl)-methyl]-4-benzyl-piperazine
- MLS000073404
- SMR000005031
- ASN 05558492
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | S-adenosylhomocysteine hydrolase, putative | 0.095 | 1 | 1 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.0298 | 0.2565 | 0.2311 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0303 | 0.2616 | 0.2616 |
| Brugia malayi | hypothetical protein | 0.0102 | 0.033 | 0.0169 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.095 | 1 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0088 | 0.0163 | 0.0163 |
| Plasmodium falciparum | adenosylhomocysteinase | 0.095 | 1 | 1 |
| Mycobacterium leprae | putative S-adenosyl-L-homocysteine hydrolase SahH | 0.095 | 1 | 1 |
| Plasmodium vivax | adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative | 0.095 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.2422 | 0.2296 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0088 | 0.0163 | 0.5 |
| Mycobacterium ulcerans | S-adenosyl-L-homocysteine hydrolase | 0.095 | 1 | 1 |
| Entamoeba histolytica | adenosylhomocysteinase, putative | 0.095 | 1 | 0.5 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0088 | 0.0163 | 0.0163 |
| Brugia malayi | thymidylate synthase | 0.0215 | 0.1616 | 0.1477 |
| Toxoplasma gondii | S-Adenosyl homocysteine hydrolase | 0.095 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0215 | 0.1616 | 0.1616 |
| Echinococcus granulosus | neuropeptide s receptor | 0.0564 | 0.5598 | 0.5598 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.0564 | 0.5598 | 0.5598 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.382 | 0.382 |
| Echinococcus granulosus | thymidylate synthase | 0.0215 | 0.1616 | 0.1616 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.382 | 0.382 |
| Toxoplasma gondii | adenosylhomocysteinase, putative | 0.095 | 1 | 1 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0588 | 0.5869 | 0.5869 |
| Trichomonas vaginalis | adenosylhomocysteinase, putative | 0.095 | 1 | 1 |
| Onchocerca volvulus | 0.0215 | 0.1616 | 0.5 | |
| Echinococcus multilocularis | adenosylhomocysteinase | 0.095 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0215 | 0.1616 | 0.1616 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.095 | 1 | 1 |
| Loa Loa (eye worm) | adenosylhomocysteinase | 0.095 | 1 | 1 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0088 | 0.0163 | 0.0163 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0588 | 0.5869 | 0.5869 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0215 | 0.1616 | 0.1477 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0588 | 0.5869 | 0.5869 |
| Echinococcus multilocularis | thymidylate synthase | 0.0215 | 0.1616 | 0.1616 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0088 | 0.0163 | 0.0163 |
| Leishmania major | S-adenosylhomocysteine hydrolase | 0.095 | 1 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.2422 | 0.2422 |
| Trypanosoma cruzi | S-adenosylhomocysteine hydrolase, putative | 0.095 | 1 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0088 | 0.0163 | 0.0163 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0303 | 0.2616 | 0.2364 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0102 | 0.033 | 0.033 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0303 | 0.2616 | 0.2616 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0215 | 0.1616 | 0.1616 |
| Mycobacterium tuberculosis | Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) | 0.095 | 1 | 1 |
| Echinococcus granulosus | adenosylhomocysteinase | 0.095 | 1 | 1 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.2422 | 0.2422 |
| Trypanosoma cruzi | S-adenosylhomocysteine hydrolase, putative | 0.095 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.2422 | 0.2296 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0215 | 0.1616 | 0.1477 |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.0564 | 0.5598 | 0.5598 |
| Schistosoma mansoni | adenosylhomocysteinase | 0.0588 | 0.5869 | 0.5869 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.0564 | 0.5598 | 0.5598 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.8526 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) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.5733 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) | 7.9433 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 35.4813 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | 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: CHEMBL1546491
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.