Detailed information for compound 1438091
Basic information
Technical information
- TDR Targets ID: 1438091
- Name: 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl )tetrazol-5-yl]-pyridin-4-ylmethyl]piperazine
- MW: 421.539 | Formula: C23H31N7O
-
H donors: 0
H acceptors: 4
LogP: 3.04
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)N1CCN(CC1)C(c1nnnn1C(CC)(C)C)c1ccncc1
- InChi: 1S/C23H31N7O/c1-5-23(2,3)30-22(25-26-27-30)21(18-9-11-24-12-10-18)29-15-13-28(14-16-29)19-7-6-8-20(17-19)31-4/h6-12,17,21H,5,13-16H2,1-4H3
- InChiKey: PUBNSXNTKHQXMQ-UHFFFAOYSA-N
Network
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Synonyms
- 1-[[1-(1,1-dimethylpropyl)tetrazol-5-yl]-(4-pyridyl)methyl]-4-(3-methoxyphenyl)piperazine
- 1-[[1-(1,1-dimethylpropyl)-5-tetrazolyl]-(4-pyridyl)methyl]-4-(3-methoxyphenyl)piperazine
- 1-[(1-tert-amyltetrazol-5-yl)-(4-pyridyl)methyl]-4-(3-methoxyphenyl)piperazine
- 1-(3-methoxyphenyl)-4-[[1-(2-methylbutan-2-yl)-1,2,3,4-tetrazol-5-yl]-pyridin-4-yl-methyl]piperazine
- MLS000030283
- SMR000008238
- MLS000889504
- ASN 07880954
- 1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-4-yl-methyl}-4-(3-methoxy-phenyl)-piperazine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | galactosidase, alpha | 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 | ubiquitin specific protease, putative | ubiquitin specific peptidase 2 | 362 aa | 378 aa | 25.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.5119 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 2.5119 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) | 2.6169 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) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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: CHEMBL1606041
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.