Detailed information for compound 948772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 726.856 | Formula: C44H44F2N6O2
  • H donors: 4 H acceptors: 2 LogP: 7.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1)F)Nc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C/C=C/CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
  • InChi: 1S/C44H44F2N6O2/c45-33-7-3-31(4-8-33)43(53)49-35-11-13-41-37(25-35)39(27-47-41)29-15-21-51(22-16-29)19-1-2-20-52-23-17-30(18-24-52)40-28-48-42-14-12-36(26-38(40)42)50-44(54)32-5-9-34(46)10-6-32/h1-14,25-30,47-48H,15-24H2,(H,49,53)(H,50,54)/b2-1+
  • InChiKey: BGZWMDBRYUGTKF-OWOJBTEDSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Entamoeba histolytica fatty acid elongase, putative 0.0533 0.0455 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.4103 1 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.4103 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0533 0.0455 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0363 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.4103 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.4103 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.4103 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0533 0.0455 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4103 1 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0363 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0533 0.0455 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0533 0.0455 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4103 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 24 nM Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting ChEMBL. 18507369
Ki (binding) = 103 nM Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting ChEMBL. 18507369

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

1 literature reference was collected for this gene.

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