Detailed information for compound 177758
Basic information
Technical information
- TDR Targets ID: 177758
- Name: 9-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]flu orene-4-carboxamide
- MW: 425.522 | Formula: C27H27N3O2
-
H donors: 1
H acceptors: 2
LogP: 4.32
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1cccc2c1c1ccccc1C2=O)NCCCN1CCN(CC1)c1ccccc1
- InChi: 1S/C27H27N3O2/c31-26-22-11-5-4-10-21(22)25-23(26)12-6-13-24(25)27(32)28-14-7-15-29-16-18-30(19-17-29)20-8-2-1-3-9-20/h1-6,8-13H,7,14-19H2,(H,28,32)
- InChiKey: QRUCJPHVVJRIMC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 9-oxo-N-[3-(4-phenyl-1-piperazinyl)propyl]-4-fluorenecarboxamide
- 9-keto-N-[3-(4-phenylpiperazino)propyl]fluorene-4-carboxamide
- 9-keto-N-[3-(4-phenylpiperazin-1-yl)propyl]fluorene-4-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | dopamine receptor D3 | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D2 | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D4 | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | hypothetical protein | dopamine receptor D3 | 400 aa | 392 aa | 19.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | pyruvate dehydrogenase | 0.3079 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.3079 | 1 | 1 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.3079 | 1 | 1 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.3079 | 1 | 1 |
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.3079 | 1 | 1 |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.1248 | 0.2192 | 1 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.3079 | 1 | 1 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.3079 | 1 | 1 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.3079 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.2907 | 0.927 | 0.927 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.2907 | 0.927 | 0.927 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 430 nM | Binding affinity at dopamine receptor D3 | ChEMBL. | 11543687 |
| Ki (binding) | = 430 nM | Binding affinity at dopamine receptor D3 | ChEMBL. | 11543687 |
| Ki (binding) | = 777 nM | Binding affinity at human dopamine receptor D2 | ChEMBL. | 11543687 |
| Ki (binding) | = 777 nM | Binding affinity at human dopamine receptor D2 | ChEMBL. | 11543687 |
| Ki (binding) | = 1380 nM | Binding affinity at human dopamine receptor D4 | ChEMBL. | 11543687 |
| Ki (binding) | = 1380 nM | Binding affinity at human dopamine receptor D4 | ChEMBL. | 11543687 |
| Ratio (binding) | = 2 | Ratio between binding affinity towards human D2 and D3 receptors | ChEMBL. | 11543687 |
| Ratio (binding) | = 3 | Ratio between binding affinity towards human D4 and D3 receptors | ChEMBL. | 11543687 |
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: CHEMBL322179
- PubChem: 11026289
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.