Detailed information for compound 1731870
Basic information
Technical information
- TDR Targets ID: 1731870
- Name: (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cy clopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpr opyl]pyrazin-2-yl]propanamide
- MW: 496.019 | Formula: C23H30ClN3O5S
-
H donors: 3
H acceptors: 7
LogP: 2.46
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C([C@@H](c1ccc(c(c1)Cl)S(=O)(=O)C)CC1CCCC1)Nc1cnc(cn1)[C@@H](C(O)(C)C)O
- InChi: 1S/C23H30ClN3O5S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(17(24)11-15)33(3,31)32/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)/t16-,21+/m1/s1
- InChiKey: FKOMCYQVYFWGPV-IERDGZPVSA-N
Network
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Synonyms
- (2R)-2-(3-chloro-4-methylsulfonyl-phenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methyl-propyl]pyrazin-2-yl]propanamide
- (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-pyrazinyl]propanamide
- (2R)-2-(3-chloro-4-mesyl-phenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxy-2-methyl-propyl]pyrazin-2-yl]propionamide
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0067 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0067 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0067 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0067 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = -44 % | Antidiabetic activity in C57Bl/6J mouse assessed as change in blood glucose level at 50 mg/kg, po after 4 hrs relative to vehicle-treated control | ChEMBL. | 24900686 |
| Activity (binding) | = 0.31 uM | Activation of glucokinase (unknown origin) using glucose as substrate assessed as stimulation concentration required to achieve 150% activity relative to control | ChEMBL. | 24900686 |
| Inhibition (ADMET) | = 5.6 % | Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate at 10 uM incubated for 3 to 24 mins prior to substrate addition measured after 10 mins by LC-MS/MS analysis in presence of NADPH | ChEMBL. | 24900686 |
| Inhibition (binding) | = 19 % | Inhibition of human ERG channel at 10 uM by patch clamp method | ChEMBL. | 24900686 |
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: CHEMBL2338348
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.