Detailed information for compound 58156
Basic information
Technical information
- Name: Unnamed compound
- MW: 449.525 | Formula: C23H23N5O3S
-
H donors: 1
H acceptors: 4
LogP: 2.77
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc2c1CC[C@@H]1[C@H]2CN(C1)CCn1c(=O)[nH]c2c(c1=O)sc1c2cncn1
- InChi: 1S/C23H23N5O3S/c1-31-18-4-2-3-14-15(18)6-5-13-10-27(11-17(13)14)7-8-28-22(29)20-19(26-23(28)30)16-9-24-12-25-21(16)32-20/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,26,30)/t13-,17+/m0/s1
- InChiKey: MRHWXGAMNCRZQE-SUMWQHHRSA-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 |
|---|---|---|---|
| Mesocricetus auratus | Alpha-1b adrenergic receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Alpha-1d adrenergic receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Alpha-1a adrenergic receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04135 adrenergic receptor, alpha 1a, putative | Get druggable targets OG5_128924 | All targets in OG5_128924 |
| Schistosoma japonicum | Alpha-1D adrenergic receptor, putative | Get druggable targets OG5_128924 | All targets in OG5_128924 |
| Schistosoma mansoni | amine GPCR | Get druggable targets OG5_128924 | All targets in OG5_128924 |
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) | nuclear receptor nhr-7B | 0.2493 | 0.9729 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.2493 | 0.9729 | 0.5 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0154 | 0 | 0.5 |
| Schistosoma mansoni | amine GPCR | 0.0409 | 0.106 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0219 | 0.0271 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.68 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1A adrenergic receptor | ChEMBL. | 10780916 |
| Ki (binding) | = 0.68 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1A adrenergic receptor | ChEMBL. | 10780916 |
| Ki (binding) | = 2.08 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell | ChEMBL. | 10780916 |
| Ki (binding) | = 2.08 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell | ChEMBL. | 10780916 |
| Ki (binding) | = 15.5 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell | ChEMBL. | 10780916 |
| Ki (binding) | = 15.5 nM | In vitro binding affinity using [3H]-prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell | ChEMBL. | 10780916 |
| Selectivity ratio (binding) | = 22.8 | Ratio between Ki(alpha1b)/Ki(alpha1A) | ChEMBL. | 10780916 |
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: CHEMBL288678
- PubChem: 10718348
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.