Detailed information for compound 1721128
Basic information
Technical information
- Name: Unnamed compound
- MW: 273.226 | Formula: C13H11F4NO
-
H donors: 0
H acceptors: 0
LogP: 3.72
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(c(c1)C(F)(F)F)C1=NOC2C1CCC2
- InChi: 1S/C13H11F4NO/c14-7-4-5-8(10(6-7)13(15,16)17)12-9-2-1-3-11(9)19-18-12/h4-6,9,11H,1-3H2
- InChiKey: XPAHMFHAVXVGOH-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | androgen 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | CCR4-associated factor, putative | 0.0158 | 1 | 1 |
| Echinococcus multilocularis | Ankyrin | 0.0032 | 0.1539 | 0.1539 |
| Trypanosoma cruzi | ccr4-not transcription complex subunit | 0.0158 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.0793 | 0.0793 |
| Brugia malayi | Death domain containing protein | 0.0032 | 0.1539 | 0.1539 |
| Schistosoma mansoni | ccr4-associated factor | 0.0158 | 1 | 1 |
| Giardia lamblia | CCR4-NOT transcription complex, subunit 7 | 0.0158 | 1 | 1 |
| Entamoeba histolytica | CAF1 family ribonuclease, putative | 0.0158 | 1 | 0.5 |
| Giardia lamblia | CCR4-NOT transcription complex, subunit 7 | 0.0158 | 1 | 1 |
| Entamoeba histolytica | CAF1 family ribonuclease, putative | 0.0158 | 1 | 0.5 |
| Echinococcus multilocularis | netrin receptor unc 5 | 0.0032 | 0.1539 | 0.1539 |
| Toxoplasma gondii | ccr4-associated factor family protein | 0.0158 | 1 | 1 |
| Brugia malayi | Uncoordinated protein 44 | 0.0032 | 0.1539 | 0.1539 |
| Echinococcus granulosus | CCR4 NOT transcription complex subunit 7 | 0.0158 | 1 | 1 |
| Echinococcus multilocularis | CCR4 NOT transcription complex subunit 7 | 0.0158 | 1 | 1 |
| Onchocerca volvulus | Netrin receptor homolog | 0.0032 | 0.1539 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0032 | 0.1562 | 0.1562 |
| Schistosoma mansoni | netrin receptor unc5 | 0.0032 | 0.1539 | 0.1539 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.1539 | 0.1539 |
| Leishmania major | CCR4 associated factor, putative | 0.0158 | 1 | 1 |
| Schistosoma mansoni | ankyrin 23/unc44 | 0.0032 | 0.1539 | 0.1539 |
| Plasmodium vivax | CCR4-associated factor 1, putative | 0.0158 | 1 | 1 |
| Brugia malayi | CAF1 family ribonuclease containing protein | 0.0021 | 0.0793 | 0.0793 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0032 | 0.1539 | 0.1539 |
| Trichomonas vaginalis | CCR4-associated factor, putative | 0.0158 | 1 | 1 |
| Echinococcus granulosus | death domain containing protein | 0.0032 | 0.1539 | 0.1539 |
| Trypanosoma cruzi | CCR4-associated factor 1 | 0.0158 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0032 | 0.1539 | 0.1539 |
| Echinococcus granulosus | Ankyrin | 0.0032 | 0.1539 | 0.1539 |
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.0032 | 0.1539 | 0.1539 |
| Echinococcus granulosus | ankyrin repeat and death domain containing protein | 0.0032 | 0.1539 | 0.1539 |
| Echinococcus multilocularis | ankyrin repeat and death domain containing protein | 0.0032 | 0.1539 | 0.1539 |
| Trypanosoma brucei | ccr4-not transcription complex subunit | 0.0158 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.1539 | 0.1539 |
| Echinococcus granulosus | netrin receptor unc 5 | 0.0032 | 0.1539 | 0.1539 |
| Plasmodium falciparum | CCR4-associated factor 1 | 0.0137 | 0.8593 | 1 |
| Loa Loa (eye worm) | immunoglobulin I-set domain-containing protein | 0.0032 | 0.1539 | 0.1539 |
| Loa Loa (eye worm) | CCR4-NOT transcription complex subunit 7 | 0.0158 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 23.2 % | Antagonist activity at wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 assessed as testosterone induced luciferase activity at 10 uM after 18 hrs relative untreated control | ChEMBL. | 22746350 |
| Activity (functional) | = 37.4 % | Antagonist activity at wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 assessed as testosterone induced luciferase activity at 10 uM after 18 hrs relative untreated control | ChEMBL. | 22746350 |
| IC50 (binding) | = 5.81 | Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay | ChEMBL. | 22746350 |
| IC50 (binding) | = 5.87 | Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay | ChEMBL. | 22746350 |
| Inhibition (binding) | Inhibition of Photinus pyralis recombinant luciferase at 10 uM incubated for 20 mins | ChEMBL. | 22746350 | |
| Inhibition (binding) | = 85 % | Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay relative to untreated control | ChEMBL. | 22746350 |
| Inhibition (binding) | = 86.5 % | Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay relative to untreated control | ChEMBL. | 22746350 |
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: CHEMBL2159565
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.