Detailed information for compound 44578
Basic information
Technical information
- TDR Targets ID: 44578
- Name: 2-[2,5-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4 -hydroxyphenyl)propan-2-yl]amino]ethyl]anilin o]acetic acid
- MW: 413.295 | Formula: C19H22Cl2N2O4
-
H donors: 5
H acceptors: 4
LogP: 1.23
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CNc1cc(Cl)c(cc1Cl)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C
- InChi: 1S/C19H22Cl2N2O4/c1-11(19(27)12-2-4-14(24)5-3-12)22-7-6-13-8-16(21)17(9-15(13)20)23-10-18(25)26/h2-5,8-9,11,19,22-24,27H,6-7,10H2,1H3,(H,25,26)/t11-,19-/m0/s1
- InChiKey: OLUUMSDQBWYGCI-WLRWDXFRSA-N
Network
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Synonyms
- 2-[2,5-dichloro-4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]anilino]acetic acid
- 2-[2,5-dichloro-4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]anilino]acetic acid
- 2-[[2,5-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]amino]ethanoic acid
- 2-[[2,5-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]amino]acetic acid
- 2-[[2,5-dichloro-4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]amino]acetic acid
- 2-[[2,5-dichloro-4-[2-[[(1S,2R)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]phenyl]amino]acetic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Beta-3 adrenergic receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Beta-2 adrenergic receptor | Starlite/ChEMBL | 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
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| -Log EC20 (functional) | = 5.89 | Increase in BPM in isolated rat atria. | ChEMBL. | 11311067 |
| -Log EC20 (functional) | = 5.89 | Increase in BPM in isolated rat atria. | ChEMBL. | 11311067 |
| -Log EC50 (functional) | = 7.21 | Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition of the compound in the ferret detrusor | ChEMBL. | 11311067 |
| -Log IC50 (functional) | = 5.89 | Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction | ChEMBL. | 11311067 |
| EC50 (functional) | = 7.21 | Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition of the compound in the ferret detrusor | ChEMBL. | 11311067 |
| IC50 (functional) | = 5.89 | Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction | ChEMBL. | 11311067 |
| Intrinsic activity (functional) | = 0.83 | Activity compared to that observed following forskolin (10e -5). | ChEMBL. | 11311067 |
| Intrinsic activity (functional) | = 0.83 | Activity compared to that observed following forskolin (10e -5). | ChEMBL. | 11311067 |
| Selectivity (functional) | = 21 | Concentration ratio of beta1 (EC50) to beta3 (EC50) | ChEMBL. | 11311067 |
| Selectivity (functional) | = 21 | Concentration ratio of beta2 (EC50) to beta3 (EC50) | ChEMBL. | 11311067 |
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: CHEMBL284520
- PubChem: 10573759
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.