Detailed information for compound 79341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.395 | Formula: C21H18F3N5O2
  • H donors: 1 H acceptors: 4 LogP: 2.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nn1)OCc1ccccn1
  • InChi: 1S/C21H18F3N5O2/c1-13-10-14-7-9-29(17(14)11-16(13)21(22,23)24)20(30)26-18-5-6-19(28-27-18)31-12-15-4-2-3-8-25-15/h2-6,8,10-11H,7,9,12H2,1H3,(H,26,27,30)
  • InChiKey: NJVYDCOGBBSARM-UHFFFAOYSA-N  

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 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0693 0.0688
Loa Loa (eye worm) hypothetical protein 0.0264 0.2535 0.387
Onchocerca volvulus 0.0264 0.2535 0.4231
Echinococcus granulosus sodium channel protein 0.0083 0.0592 0.0587
Brugia malayi Matrixin family protein 0.0264 0.2535 0.3865
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.8629 0.8628
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0693 0.0688
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.0693 0.1051
Loa Loa (eye worm) hypothetical protein 0.0264 0.2535 0.387
Schistosoma mansoni hypothetical protein 0.018 0.1628 0.437
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0693 0.0688
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0961 1 1
Echinococcus multilocularis sodium channel protein 0.0083 0.0592 0.0587
Loa Loa (eye worm) hypothetical protein 0.0264 0.2535 0.387
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0693 0.1852
Schistosoma mansoni hypothetical protein 0.0375 0.3719 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0006 0.0008
Loa Loa (eye worm) matrix metalloproteinase 0.0264 0.2535 0.387
Brugia malayi Matrixin family protein 0.0639 0.6551 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0693 0.1852
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0083 0.0592 0.0587
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0264 0.2535 0.6813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0693 0.1852
Mycobacterium leprae PROBABLE HYDROLASE 0.0322 0.3152 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0322 0.3152 0.5
Brugia malayi Serotonin receptor 0.0564 0.5746 0.877
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0322 0.3152 0.4808
Loa Loa (eye worm) matrixin family protein 0.0639 0.6551 1
Loa Loa (eye worm) matrixin family protein 0.0586 0.5984 0.9136
Onchocerca volvulus Matrix metalloproteinase homolog 0.0586 0.5984 1
Echinococcus granulosus hypothetical protein 0.0842 0.8721 0.872
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.0693 0.1058
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0006 0.0008
Brugia malayi Hemopexin family protein 0.0375 0.3719 0.5673
Echinococcus granulosus geminin 0.018 0.1628 0.1624
Loa Loa (eye worm) hypothetical protein 0.0322 0.3152 0.4812
Brugia malayi Matrixin family protein 0.0264 0.2535 0.3865
Onchocerca volvulus Matrilysin homolog 0.0264 0.2535 0.4231
Onchocerca volvulus Matrilysin homolog 0.0586 0.5984 1
Mycobacterium ulcerans hydrolase 0.0322 0.3152 0.5
Schistosoma mansoni hypothetical protein 0.018 0.1628 0.437
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.031 0.3018 0.8113
Brugia malayi Matrixin family protein 0.0264 0.2535 0.3865
Onchocerca volvulus 0.0375 0.3719 0.6211
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0083 0.0592 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0006 0.0008
Echinococcus multilocularis geminin 0.018 0.1628 0.1624
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0693 0.0688
Brugia malayi Matrixin family protein 0.0264 0.2535 0.3865

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.3 In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]-mesulergine displacement. ChEMBL. 10969987
Ki (binding) = -7.1 In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]-5-HT displacement. ChEMBL. 10969987
Ki (binding) = -6.6 In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]-ketanserin displacement. ChEMBL. 10969987
Log Ki (binding) = 6.6 In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]-ketanserin displacement. ChEMBL. 10969987
Log Ki (binding) = 7.1 In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]-5-HT displacement. ChEMBL. 10969987
Log Ki (binding) = 8.3 In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]-mesulergine displacement. ChEMBL. 10969987
Selectivity (binding) = 15 Selectivity at serotonin 5-HT 2C receptor compared to serotonin 5-HT 2B receptor ChEMBL. 10969987
Selectivity (binding) = 50 Selectivity at 5-HT 2C receptor compared to serotonin 5-HT 2A receptor ChEMBL. 10969987

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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