Detailed information for compound 1279783
Basic information
Technical information
- TDR Targets ID: 1279783
- Name: O3-tert-butyl O5-methyl 4-phenyl-1H-pyrazole- 3,5-dicarboxylate
- MW: 302.325 | Formula: C16H18N2O4
-
H donors: 1
H acceptors: 3
LogP: 3.2
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)c1[nH]nc(c1c1ccccc1)C(=O)OC(C)(C)C
- InChi: 1S/C16H18N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9H,1-4H3,(H,17,18)
- InChiKey: AURORFYANQYGEG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-phenyl-1H-pyrazole-3,5-dicarboxylic acid O3-tert-butyl O5-methyl ester
- 5-tert-butyl 3-methyl 4-phenyl-1H-pyrazole-3,5-dicarboxylate
- MLS000699750
- SMR000225026
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.2856 | 1 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0485 | 0 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0485 | 0 | 0.5 |
| Echinococcus multilocularis | serotonin transporter | 0.2856 | 1 | 1 |
| Plasmodium falciparum | amino acid transporter, putative | 0.0485 | 0 | 0.5 |
| Plasmodium falciparum | transporter, putative | 0.0485 | 0 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.2856 | 1 | 1 |
| Onchocerca volvulus | 0.2856 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.2856 | 1 | 1 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.2856 | 1 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0485 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0485 | 0 | 0.5 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.2856 | 1 | 0.5 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0485 | 0 | 0.5 |
| Loa Loa (eye worm) | serotonin transporter b | 0.2856 | 1 | 1 |
| Chlamydia trachomatis | Ssodium-dependent amino acid transporter | 0.0485 | 0 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.2856 | 1 | 1 |
| Plasmodium vivax | amine transporter, putative | 0.0485 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0485 | 0 | 0.5 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.2856 | 1 | 1 |
| Echinococcus granulosus | serotonin transporter | 0.2856 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2856 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 18.3564 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) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 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) | 25.929 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) | = 28.1838 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 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) | 44.6684 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1386510
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.