Detailed information for compound 115605
Basic information
Technical information
- Name: Unnamed compound
- MW: 552.534 | Formula: C31H35Cl2N3O2
-
H donors: 3
H acceptors: 2
LogP: 7.07
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(N[C@@H]1CC[C@@H](CC1)CN1[C@@H]2CC[C@H]1C[C@@H](C2)c1c[nH]c2c1cc(O)cc2)/C=C/c1ccc(c(c1)Cl)Cl
- InChi: 1S/C31H35Cl2N3O2/c32-28-10-3-19(13-29(28)33)4-12-31(38)35-22-5-1-20(2-6-22)18-36-23-7-8-24(36)15-21(14-23)27-17-34-30-11-9-25(37)16-26(27)30/h3-4,9-13,16-17,20-24,34,37H,1-2,5-8,14-15,18H2,(H,35,38)/b12-4+/t20-,21-,22+,23-,24+
- InChiKey: DKMPNHJOVOVCMF-VSHVGKGISA-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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | dro:myosuppressin receptor | 5-hydroxytryptamine (serotonin) receptor 1E, G protein-coupled | 365 aa | 348 aa | 22.1 % |
| Brugia malayi | hypothetical protein | dopamine receptor D3 | 400 aa | 392 aa | 19.9 % |
| Echinococcus multilocularis | serotonin receptor | 5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled | 366 aa | 399 aa | 25.8 % |
| Brugia malayi | AT19640p | 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled | 390 aa | 335 aa | 21.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | thymidine phosphorylase | 0.1153 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0392 | 0 | 0.5 |
| Brugia malayi | Serotonin receptor | 0.059 | 0.2607 | 1 |
| Echinococcus granulosus | tm gpcr rhodopsin | 0.1034 | 0.8446 | 0.8218 |
| Echinococcus multilocularis | conserved hypothetical protein | 0.0833 | 0.5804 | 0.5188 |
| Loa Loa (eye worm) | hypothetical protein | 0.0392 | 0 | 0.5 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.1034 | 0.8446 | 0.8218 |
| Echinococcus granulosus | hypothetical protein | 0.0868 | 0.6256 | 0.5707 |
| Echinococcus multilocularis | thymidine phosphorylase | 0.1153 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) | 0.1153 | 1 | 0.5 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0489 | 0.128 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Delta pKi (binding) | > -3.2 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1E receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1F receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2A receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -2.5 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D3 was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1B receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 7 receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1A receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D2 was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -1.6 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2C receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.4 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 6 receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2B receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = 0.1 | Binding affinity of the compound relative to indolopiperidine (compound 1) forC-C chemokine receptor type 2B was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -3.2 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1E receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1F receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2A receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -2.5 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D3 was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1A receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 1B receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 7 receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D2 was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | > -1.6 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2C receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.4 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 6 receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = -1.3 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 2B receptor was determined | ChEMBL. | 11514164 |
| Delta pKi (binding) | = 0.1 | Binding affinity of the compound relative to indolopiperidine (compound 1) forC-C chemokine receptor type 2B was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -7.4 | Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells | ChEMBL. | 11514164 |
| Ki (binding) | = -6.3 | Binding affinity of the compound for 5-hydroxytryptamine 2B receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | < -6.1 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 7 receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -6 | Binding affinity of the compound for 5-hydroxytryptamine 1B receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -5.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D2 was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -5.7 | Binding affinity of the compound for 5-hydroxytryptamine 6 receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -5.6 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D3 was determined | ChEMBL. | 11514164 |
| Ki (binding) | < -5.5 | Binding affinity of the compound for 5-hydroxytryptamine 1F receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | < -5.5 | Binding affinity of the compound for 5-hydroxytryptamine 2C receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | < -5.2 | Binding affinity of the compound for 5-hydroxytryptamine 1E receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | = -5.1 | Binding affinity of the compound for 5-hydroxytryptamine 1A receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | < -4.7 | Binding affinity of the compound for 5-hydroxytryptamine 2A receptor was determined | ChEMBL. | 11514164 |
| Ki (binding) | = 40 nM | Binding affinity of the compound for C-C chemokine receptor type 2B was determined | ChEMBL. | 11514164 |
| Ki (binding) | = 40 nM | Binding affinity of the compound for C-C chemokine receptor type 2B was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | < 4.7 | Binding affinity of the compound for 5-hydroxytryptamine 2A receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 5.1 | Binding affinity of the compound for 5-hydroxytryptamine 1A receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | < 5.2 | Binding affinity of the compound for 5-hydroxytryptamine 1E receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | < 5.5 | Binding affinity of the compound for 5-hydroxytryptamine 1F receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | < 5.5 | Binding affinity of the compound for 5-hydroxytryptamine 2C receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 5.6 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D3 was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 5.7 | Binding affinity of the compound for 5-hydroxytryptamine 6 receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 5.9 | Binding affinity of the compound relative to indolopiperidine (compound 1) for Dopamine receptor D2 was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 6 | Binding affinity of the compound for 5-hydroxytryptamine 1B receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | < 6.1 | Binding affinity of the compound relative to indolopiperidine (compound 1) for 5-hydroxytryptamine 7 receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 6.3 | Binding affinity of the compound for 5-hydroxytryptamine 2B receptor was determined | ChEMBL. | 11514164 |
| Log Ki (binding) | = 7.4 | Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells | ChEMBL. | 11514164 |
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: CHEMBL71707
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.