Detailed information for compound 1987239
Basic information
Technical information
- Name: Unnamed compound
- MW: 662.738 | Formula: C36H38N8O5
-
H donors: 6
H acceptors: 6
LogP: 5.14
Rotable bonds: 20
Rule of 5 violations (Lipinski): 3 - SMILES: Oc1ccc(cc1)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(n1)Nc1ccc(cc1)C(=O)NCc1ccccc1
- InChi: 1S/C36H38N8O5/c45-31-17-15-30(16-18-31)41-36-43-34(38-20-22-49-24-23-48-21-19-37-32(46)27-9-5-2-6-10-27)42-35(44-36)40-29-13-11-28(12-14-29)33(47)39-25-26-7-3-1-4-8-26/h1-18,45H,19-25H2,(H,37,46)(H,39,47)(H3,38,40,41,42,43,44)
- InChiKey: TYPXQOCPUHDKSH-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Solute carrier organic anion transporter family member 2A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_139610 | All targets in OG5_139610 |
| Brugia malayi | prostaglandin transporter | Get druggable targets OG5_139610 | All targets in OG5_139610 |
| Onchocerca volvulus | Putative organic anion transporter | Get druggable targets OG5_139610 | All targets in OG5_139610 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.051 | 0.5 | 0.5 |
| Onchocerca volvulus | Putative organic anion transporter | 0.051 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 42.7 nM | BindingDB_Patents: Inhibition Assay. MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 µL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 µL of chilled Waymouth buffer. Cells were then lysed with 100 µL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter. | ChEMBL. | No reference |
| IC50 (binding) | = 609 nM | BindingDB_Patents: Inhibition Assay. MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 µL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 µL of chilled Waymouth buffer. Cells were then lysed with 100 µL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter. | 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: CHEMBL3650462
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.