Detailed information for compound 1601615
Basic information
Technical information
- Name: Unnamed compound
- MW: 391.319 | Formula: C19H13F4N3O2
-
H donors: 1
H acceptors: 2
LogP: 3.89
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1COc2c(N1)cc(cc2)c1cc(nn1c1ccc(cc1C)F)C(F)(F)F
- InChi: 1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27)
- InChiKey: KLPDOSFCNONAFF-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 | nuclear receptor subfamily 3, group C, member 2 | Starlite/ChEMBL | References |
| Homo sapiens | progesterone receptor | Starlite/ChEMBL | References |
| Homo sapiens | nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) | Starlite/ChEMBL | References |
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.038 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.038 | 1 | 1 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.038 | 1 | 1 |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.0154 | 0.0855 | 1 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.038 | 1 | 0.5 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.038 | 1 | 1 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.038 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.038 | 1 | 0.5 |
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.038 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 41 nM | Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting | ChEMBL. | 22074142 |
| IC50 (binding) | = 41 nM | Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting | ChEMBL. | 25187277 |
| IC50 (functional) | = 43 nM | Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay | ChEMBL. | 22074142 |
| IC50 (binding) | = 43 nM | Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells after 1 day by luciferase reporter gene assay | ChEMBL. | 25187277 |
| IC50 (binding) | = 1800 nM | Displacement of [3H]dexomethasone from GR | ChEMBL. | 22074142 |
| IC50 (binding) | = 1800 nM | Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting | ChEMBL. | 25187277 |
| IC50 (binding) | = 1900 nM | Displacement of [3H]progesterone from PR | ChEMBL. | 22074142 |
| IC50 (binding) | = 1900 nM | Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting | ChEMBL. | 25187277 |
| IC50 (binding) | > 10000 nM | Displacement of [3H]testosterone from AR | ChEMBL. | 22074142 |
| IC50 (binding) | > 10000 nM | Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting | ChEMBL. | 25187277 |
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: CHEMBL1929039
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.