Detailed information for compound 1464388
Basic information
Technical information
- Name: Unnamed compound
- MW: 441.563 | Formula: C25H35N3O4
-
H donors: 1
H acceptors: 2
LogP: 3.33
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)CCCCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
- InChi: 1S/C25H35N3O4/c1-31-22(29)10-3-2-6-13-27-15-11-19(12-16-27)18-26-24(30)23-20-8-4-5-9-21(20)28-14-7-17-32-25(23)28/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H,26,30)
- InChiKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Serotonin/octopamine receptor family protein 7 | 0.0463 | 0.304 | 0.586 |
| Loa Loa (eye worm) | hypothetical protein | 0.0606 | 0.4587 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0253 | 0.0766 | 0.167 |
| Echinococcus multilocularis | serotonin receptor | 0.0253 | 0.0766 | 0.0766 |
| Loa Loa (eye worm) | hypothetical protein | 0.0463 | 0.304 | 0.6628 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0182 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.0485 | 0.1057 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0561 | 0.4095 | 0.7223 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0561 | 0.4095 | 0.4095 |
| Loa Loa (eye worm) | hypothetical protein | 0.0419 | 0.2557 | 0.5575 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0253 | 0.0766 | 0.1351 |
| Schistosoma mansoni | biogenic amine (octopamine/dopamine) receptor | 0.0463 | 0.304 | 0.5363 |
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 0.2838 | 0.6188 |
| Brugia malayi | Serotonin receptor | 0.0662 | 0.5188 | 1 |
| Loa Loa (eye worm) | lipocalin/cytosolic fatty-acid binding protein family protein | 0.0506 | 0.3499 | 0.7627 |
| Echinococcus multilocularis | serotonin receptor | 0.0253 | 0.0766 | 0.0766 |
| Echinococcus multilocularis | biogenic amine (5HT) receptor | 0.0561 | 0.4095 | 0.4095 |
| Loa Loa (eye worm) | hypothetical protein | 0.0606 | 0.4587 | 1 |
| Brugia malayi | Lipocalin / cytosolic fatty-acid binding protein family protein | 0.0506 | 0.3499 | 0.6743 |
| Brugia malayi | Dopamine receptor protein 1 | 0.0606 | 0.4587 | 0.8841 |
| Echinococcus granulosus | hypothetical protein | 0.094 | 0.8196 | 0.8196 |
| Schistosoma mansoni | amine GPCR | 0.0706 | 0.567 | 1 |
| Echinococcus granulosus | tm gpcr rhodopsin | 0.0731 | 0.594 | 0.594 |
| Echinococcus multilocularis | conserved hypothetical protein | 0.0833 | 0.7046 | 0.7046 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 0.2838 | 0.5 |
| Onchocerca volvulus | 0.0182 | 0 | 0.5 | |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0445 | 0.2838 | 0.547 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 0.2838 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0253 | 0.0766 | 0.167 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0253 | 0.0766 | 0.0766 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.1106 | 1 | 1 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 0.2838 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0606 | 0.4587 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0463 | 0.304 | 0.6628 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.0731 | 0.594 | 0.594 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | > 5 | Binding affinity to 5HT1A receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT1B receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT1E receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT2C receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT5A receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT6 receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to 5HT7 receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to alpha1A adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to Alpha-1B adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to Alpha-1D adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to alpha2A adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to Alpha-2C adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to beta1 adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to beta2 adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to beta3 adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to dopamine receptor D1 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to dopamine receptor D2 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to dopamine receptor D3 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to dopamine receptor D4 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to dopamine receptor D5 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to Histamine receptor H3 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to Histamine receptor H4 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to muscarinic acetylcholine receptor M1 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to muscarinic acetylcholine receptor M3 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to muscarinic acetylcholine receptor M4 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to muscarinic acetylcholine receptor M5 | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to opioid receptor DOR | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to opioid receptor KOR | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to opioid receptor MOR | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to DAT | ChEMBL. | 21075638 |
| Ki (binding) | > 5 | Binding affinity to SERT | ChEMBL. | 21075638 |
| Ki (binding) | = 5.2 | Binding affinity to 5HT2A receptor | ChEMBL. | 21075638 |
| Ki (binding) | = 5.5 | Binding affinity to 5HT1D receptor | ChEMBL. | 21075638 |
| Ki (binding) | = 5.5 | Binding affinity to Histamine receptor H2 | ChEMBL. | 21075638 |
| Ki (binding) | = 5.6 | Binding affinity to 5HT3 receptor | ChEMBL. | 21075638 |
| Ki (binding) | = 5.6 | Binding affinity to muscarinic acetylcholine receptor M2 | ChEMBL. | 21075638 |
| Ki (binding) | = 5.9 | Binding affinity to alpha2B adrenergic receptor | ChEMBL. | 21075638 |
| Ki (binding) | = 5.9 | Binding affinity to Histamine receptor H1 | ChEMBL. | 21075638 |
| Ki (binding) | = 6.4 | Binding affinity to opioid receptor Sigma1 | ChEMBL. | 21075638 |
| Ki (binding) | = 6.5 | Binding affinity to 5HT2B receptor | ChEMBL. | 21075638 |
| Ki (binding) | = 9.97 | Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting | ChEMBL. | 21075638 |
| pKb (functional) | = 9.13 | Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells assessed as inhibition of 5-HT stimulated ADCY activity after 20 mins | ChEMBL. | 21075638 |
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: CHEMBL1632158
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.