Detailed information for compound 1522173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.488 | Formula: C24H27N3O6
  • H donors: 4 H acceptors: 6 LogP: 0.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2ccccc2c(=O)n1CCNCCCCc1ccccc1.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C20H23N3O2.C4H4O4/c24-19-17-11-4-5-12-18(17)22-20(25)23(19)15-14-21-13-7-6-10-16-8-2-1-3-9-16;5-3(6)1-2-4(7)8/h1-5,8-9,11-12,21H,6-7,10,13-15H2,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: UBRIOQAKOMGUOD-BTJKTKAUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2 (5-HT2) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 412 aa 19.9 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Echinococcus granulosus g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 412 aa 19.7 %
Echinococcus granulosus g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2c (5-HT2c) receptor   460 aa 427 aa 28.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.1562 0 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.5534 1 1
Echinococcus multilocularis thymidine phosphorylase 0.5534 1 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.5534 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 180 nM Binding affinity against 5-hydroxytryptamine 2 receptor in rat using [3H]-ketanserin as radioligand ChEMBL. 1479590
Ki (binding) > 10000 nM Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]-mesulergine as radioligand ChEMBL. 1479590
Ratio (binding) > 50 Selectivity ratio for 5-HT1C compared to 5-HT2 receptors. ChEMBL. 1479590

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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