TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.357 | Formula: C17H22F3NO2
H donors: 2 H acceptors: 2 LogP: 2.04 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C1[NH2+]CCC(C1)c1cccc2c1CCCC2.[O-]C(=O)C(F)(F)F
InChi: 1S/C15H21N.C2HF3O2/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13;3-2(4,5)1(6)7/h3,5,7,13,16H,1-2,4,6,8-11H2;(H,6,7)
InChiKey: YZLNBPAZPMGEMJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 2C, G protein-coupled	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0229	0.0473	0.046
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0519	0.1305	0.1281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.3231	0.3222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0671	0.1742	0.1719
Loa Loa (eye worm)	hypothetical protein	0.0519	0.1305	0.1305
Brugia malayi	Serotonin receptor	0.0558	0.1418	0.1394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0229	0.0473	0.046
Loa Loa (eye worm)	phosphatidylinositol 3	0.1191	0.3231	0.3231
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1917	0.5315	0.5308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0952	0.2549	0.2538
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.355	1	1
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0229	0.0473	0.0446
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0229	0.0473	0.046
Echinococcus multilocularis	serine protein kinase ATM	0.0671	0.1742	0.1719
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0671	0.1742	0.1332
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0671	0.1742	0.1719
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Toxoplasma gondii	FATC domain-containing protein	0.0671	0.1742	0.1835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1917	0.5315	0.5308
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1191	0.3231	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2381	0.6647	0.6643
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2305	0.6427	0.6422
Loa Loa (eye worm)	phosphatidylinositol 3	0.355	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.355	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1914	0.5307	0.53
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1191	0.3231	0.2895
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0229	0.0473	0.0446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.21	0.5841	0.5835
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0671	0.1742	0.1719
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0229	0.0473	0.0446
Plasmodium vivax	hypothetical protein	0.0229	0.0473	0.5
Schistosoma mansoni	hypothetical protein	0.0229	0.0473	0.0428
Trichomonas vaginalis	PIKK family atypical protein kinase	0.21	0.5841	0.5835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1914	0.5307	0.53
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.3231	0.3222
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0229	0.0473	0.0428
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.355	1	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1191	0.3231	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Trichomonas vaginalis	conserved hypothetical protein	0.0442	0.1085	0.1073
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0229	0.0473	0.046
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.355	1	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0473	0.0473
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1191	0.3231	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1191	0.3231	0.3212
Loa Loa (eye worm)	hypothetical protein	0.0671	0.1742	0.1742
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1191	0.3231	0.3199
Schistosoma mansoni	hypothetical protein	0.0519	0.1305	0.1264
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1191	0.3231	0.3212
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0229	0.0473	0.0446
Plasmodium vivax	hypothetical protein, conserved	0.0229	0.0473	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0229	0.0473	0.0473
Toxoplasma gondii	target of rapamycin (TOR), putative	0.264	0.739	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0229	0.0473	0.0473
Echinococcus multilocularis	Zinc finger, PHD finger	0.0229	0.0473	0.0446
Trichomonas vaginalis	conserved hypothetical protein	0.0748	0.1962	0.1951
Trichomonas vaginalis	PIKK family atypical protein kinase	0.355	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0671	0.1742	0.1719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.3231	0.3222
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0229	0.0473	0.5
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0229	0.0473	0.0446
Loa Loa (eye worm)	phosphatidylinositol 3	0.0229	0.0473	0.0473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1914	0.5307	0.53
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0074	0.0028	0.0028
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1191	0.3231	0.3212
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.355	1	1
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0229	0.0473	0.0473
Trypanosoma cruzi	target of rapamycin kinase 3	0.2827	0.7925	0.7822
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0442	0.1085	0.1073
Onchocerca volvulus		0.0229	0.0473	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0229	0.0473	0.0473
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0229	0.0473	0.0446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3031	0.8511	0.8509
Mycobacterium leprae	conserved hypothetical protein	0.0229	0.0473	0.5
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0229	0.0473	0.0446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2121	0.5901	0.5896
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.355	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2824	0.7916	0.7913
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0229	0.0473	0.046
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0229	0.0473	0.0446
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0229	0.0473	0.0446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2121	0.5901	0.5896
Loa Loa (eye worm)	hypothetical protein	0.0748	0.1962	0.1962
Echinococcus multilocularis		0.0229	0.0473	0.0446
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0229	0.0473	0.0446
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0229	0.0473	0.0428
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1917	0.5315	0.5308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2824	0.7916	0.7913
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0229	0.0473	0.046
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0442	0.1085	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2121	0.5901	0.5896
Onchocerca volvulus		0.0229	0.0473	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.355	1	1
Entamoeba histolytica	hypothetical protein	0.0671	0.1742	0.1332
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0229	0.0473	0.0446
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0229	0.0473	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0229	0.0473	0.5
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0229	0.0473	0.5
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0229	0.0473	0.046
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0671	0.1742	0.1703
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.355	1	1
Brugia malayi	FAT domain containing protein	0.0519	0.1305	0.1281
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.3231	0.3222
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.2827	0.7925	0.7822
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0229	0.0473	0.0428
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0229	0.0473	0.0446
Entamoeba histolytica	protein kinase rad3, putative	0.0671	0.1742	0.1332
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.355	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0229	0.0473	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0473	0.0473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.3231	0.3222
Loa Loa (eye worm)	hypothetical protein	0.0442	0.1085	0.1085
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1191	0.3231	0.2895
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1679	0.4632	0.4366
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0671	0.1742	0.1332
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.355	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2824	0.7916	0.7913
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0229	0.0473	0.0446
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.355	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0671	0.1742	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0671	0.1742	0.1731
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0671	0.1742	0.1719
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1474	0.4046	0.375
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0229	0.0473	0.0428
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0229	0.0473	0.0428
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2824	0.7916	0.7913
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0229	0.0473	0.0446
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0671	0.1742	0.1731
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0229	0.0473	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0671	0.1742	0.1703
Loa Loa (eye worm)	phosphatidylinositol 3	0.0229	0.0473	0.0473
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0748	0.1962	0.2153
Trichomonas vaginalis	conserved hypothetical protein	0.0519	0.1305	0.1293
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1191	0.3231	0.2895
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0671	0.1742	0.1731
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0229	0.0473	0.5
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0229	0.0473	0.5
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0229	0.0473	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.264	0.739	0.7387
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.2827	0.7925	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1917	0.5315	0.5308
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0229	0.0473	0.0446
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0229	0.0473	0.0428
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0229	0.0473	0.0446
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0229	0.0473	0.0473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2824	0.7916	0.7913
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.355	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0671	0.1742	0.1332
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0519	0.1305	0.1281
Giardia lamblia	GTOR	0.355	1	1
Loa Loa (eye worm)	hypothetical protein	0.0723	0.1891	0.1891
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.355	1	1
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0229	0.0473	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 91 %	Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes at 1 uM after 90 mins by scintillation counting	ChEMBL.	22381048
Inhibition (binding)	= 98 %	Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes at 10 uM after 90 mins by scintillation counting	ChEMBL.	22381048
Ki (binding)	= 43 nM	Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis	ChEMBL.	22381048
Ki (binding)	= 55 nM	Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting	ChEMBL.	22381048

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

ChEMBL: CHEMBL2011563

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.

Detailed information for compound 1632775