TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 265.702 | Formula: C12H15ClF3N
H donors: 1 H acceptors: 0 LogP: 3.72 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: FC(c1cccc(c1)C1CCNCC1)(F)F.Cl
InChi: 1S/C12H14F3N.ClH/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9;/h1-3,8-9,16H,4-7H2;1H
InChiKey: OGZONGZRKSIERU-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
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Onchocerca volvulus		0.0651	0.4467	1
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Trypanosoma cruzi	cysteine peptidase, putative	0.0651	0.4467	0.4467
Trypanosoma cruzi	cysteine peptidase, putative	0.0651	0.4467	0.4467
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Toxoplasma gondii	cathepsin CPL	0.0651	0.4467	1
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0445	0.1421	0.1421
Echinococcus granulosus	cathepsin l1	0.0651	0.4467	0.4467
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0445	0.1421	0.1421
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Entamoeba histolytica	cysteine proteinase, putative	0.0445	0.1421	0.3182
Onchocerca volvulus		0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0651	0.4467	1
Onchocerca volvulus		0.0651	0.4467	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0651	0.4467	0.3859
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0415	0.0989	0.2215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0415	0.0989	0.0989
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0415	0.0989	0.0989
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Giardia lamblia	Cathepsin B precursor	0.0415	0.0989	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0651	0.4467	1
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Echinococcus multilocularis	cathepsin b	0.1025	1	1
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1421	0.0479
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0651	0.4467	0.4467
Loa Loa (eye worm)	cysteine protease	0.0651	0.4467	0.3859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0651	0.4467	0.4467
Echinococcus multilocularis	cathepsin L cysteine protease	0.0651	0.4467	0.4467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Plasmodium vivax	vivapain-2	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Onchocerca volvulus	Cathepsin L homolog	0.0651	0.4467	1
Onchocerca volvulus		0.0651	0.4467	1
Brugia malayi	Cathepsin L-like precursor	0.0445	0.1421	0.1421
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Loa Loa (eye worm)	fibroinase	0.0651	0.4467	0.3859
Onchocerca volvulus		0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0415	0.0989	0.2215
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0445	0.1421	0.1421
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0445	0.1421	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Entamoeba histolytica	cysteine protease, putative	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1025	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1025	1	1
Echinococcus granulosus	cathepsin b	0.1025	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1025	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0651	0.4467	0.4467
Brugia malayi	Cathepsin L-like precursor	0.0445	0.1421	0.1421
Echinococcus granulosus	cathepsin b	0.1025	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Onchocerca volvulus		0.0651	0.4467	1
Onchocerca volvulus	Cathepsin F homolog	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Plasmodium vivax	vivapain-2	0.0651	0.4467	1
Loa Loa (eye worm)	ctsf protein	0.0651	0.4467	0.3859
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1421	0.0479
Giardia lamblia	Cathepsin B precursor	0.0415	0.0989	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0651	0.4467	0.4467
Echinococcus multilocularis	cysteine protease	0.0651	0.4467	0.4467
Entamoeba histolytica	cysteine proteinase, putative	0.0651	0.4467	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0651	0.4467	0.4467
Brugia malayi	cathepsin L-like precursor	0.0445	0.1421	0.1421
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1025	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0651	0.4467	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1025	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0651	0.4467	0.4467
Echinococcus multilocularis	cathepsin b	0.1025	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0651	0.4467	0.4467
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Brugia malayi	Papain family cysteine protease containing protein	0.0651	0.4467	0.4467
Trypanosoma cruzi	cysteine peptidase, putative	0.0651	0.4467	0.4467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0445	0.1421	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0651	0.4467	0.3859
Loa Loa (eye worm)	hypothetical protein	0.1025	1	1
Onchocerca volvulus		0.0651	0.4467	1
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Brugia malayi	Serotonin receptor	0.0558	0.3104	0.3104
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0651	0.4467	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0651	0.4467	0.3859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Leishmania major	cysteine peptidase A (CPA)	0.0651	0.4467	1
Onchocerca volvulus	Cathepsin L homolog	0.0651	0.4467	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0651	0.4467	0.4467
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0651	0.4467	1
Echinococcus granulosus	cathepsin l1	0.0445	0.1421	0.1421
Brugia malayi	Cathepsin L-like precursor	0.0651	0.4467	0.4467
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1421	0.0479
Echinococcus multilocularis	cysteine protease	0.0651	0.4467	0.4467
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0651	0.4467	1
Giardia lamblia	Cathepsin B precursor	0.0415	0.0989	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0651	0.4467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0651	0.4467	1
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0651	0.4467	0.4467
Leishmania major	cathepsin L-like protease	0.0651	0.4467	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1260 nM	Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay	ChEMBL.	22381048
Inhibition (binding)	= 26 %	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)	= 77 %	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)	= 1550 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: CHEMBL2011553

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 1633518