Detailed information for compound 339465
Basic information
Technical information
- Name: Unnamed compound
- MW: 545.373 | Formula: C21H20BrF3N4O3S
-
H donors: 2
H acceptors: 4
LogP: 5.73
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: Brc1ccc(c(c1)OC(F)(F)F)S(=O)(=O)NC1CCC(CC1)Nc1ncc2c(n1)cccc2
- InChi: 1S/C21H20BrF3N4O3S/c22-14-5-10-19(18(11-14)32-21(23,24)25)33(30,31)29-16-8-6-15(7-9-16)27-20-26-12-13-3-1-2-4-17(13)28-20/h1-5,10-12,15-16,29H,6-9H2,(H,26,27,28)
- InChiKey: JJQLRTKUCLCIPR-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 |
|---|---|---|---|
| Homo sapiens | neuropeptide Y receptor Y5 | Starlite/ChEMBL | References |
| Homo sapiens | adrenoceptor alpha 2A | Starlite/ChEMBL | References |
| Homo sapiens | melanin-concentrating hormone receptor 1 | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | tubulin beta chain, putative | 0.0028 | 1 | 1 |
| Toxoplasma gondii | beta tubulin | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.0028 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Brugia malayi | beta-tubulin, identical | 0.0028 | 1 | 1 |
| Trypanosoma cruzi | beta tubulin, putative | 0.0028 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | tubulin subunit beta | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0028 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0028 | 1 | 1 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.0028 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0028 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | beta-tubulin | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta chain | 0.0028 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.0028 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Plasmodium falciparum | tubulin beta chain | 0.0028 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.0028 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin, putative | 0.0028 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0028 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0028 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 57 nM | Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]-MK912 | ChEMBL. | 15863317 |
| IC50 (binding) | = 57 nM | Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]-MK912 | ChEMBL. | 15863317 |
| IC50 (binding) | = 83 nM | Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH | ChEMBL. | 15863317 |
| IC50 (binding) | = 83 nM | Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH | ChEMBL. | 15863317 |
| IC50 (binding) | = 880 nM | Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 stransiently expressed in COS-1 cells using [125I]-PYY | ChEMBL. | 15863317 |
| IC50 (binding) | = 880 nM | Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 stransiently expressed in COS-1 cells using [125I]-PYY | ChEMBL. | 15863317 |
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: CHEMBL195346
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.