TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.32 | Formula: C18H16F3NO3
H donors: 1 H acceptors: 3 LogP: 2.6 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1[C@@H](c2cc(ccc2C(=O)C1(C)C)C(F)(F)F)n1ccccc1=O
InChi: 1S/C18H16F3NO3/c1-17(2)15(24)11-7-6-10(18(19,20)21)9-12(11)14(16(17)25)22-8-4-3-5-13(22)23/h3-9,14,16,25H,1-2H3/t14-,16+/m1/s1
InChiKey: NSVGUVLRUGAYFY-ZBFHGGJFSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0055	0.8146	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1465	0.1052
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.8146	0.8056
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.8146	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.1465	0.1305
Echinococcus granulosus	multidrug resistance associated protein 1	0.0011	0.0462	0.0462
Giardia lamblia	Multidrug resistance-associated protein 1	0.0011	0.0462	0.0021
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0011	0.0462	0.0568
Giardia lamblia	MRP-like ABC transporter	0.0011	0.0462	0.0021
Giardia lamblia	Multidrug resistance-associated protein 1	0.0011	0.0462	0.0021
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4941	0.6058
Echinococcus granulosus	mitogen activated protein kinase	0.0055	0.8146	0.8146
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.7936	0.9742
Schistosoma mansoni	hypothetical protein	0.0017	0.1465	0.1052
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0055	0.8146	1
Brugia malayi	MAP kinase sur-1	0.0055	0.8146	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0055	0.8146	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0462	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0446	0.0529
Entamoeba histolytica	hypothetical protein	0.0011	0.0462	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0055	0.8146	0.8056
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.1465	0.1465
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.1465	0.1465
Entamoeba histolytica	ABC transporter, putative	0.0011	0.0462	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.8146	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.8146	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.7936	0.9727
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.8146	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0055	0.8146	0.8146
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0011	0.0462	0.0462
Echinococcus granulosus	mitogen activated protein kinase 3	0.0055	0.8146	0.8146
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	1	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.8146	1
Trypanosoma brucei	protein kinase, putative	0.0055	0.8146	1
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.8146	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	1	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0011	0.0462	0.0462
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0011	0.0462	0.0568
Echinococcus granulosus	GPCR family 2	0.0017	0.1465	0.1465
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	1	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.1465	0.1052
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0011	0.0462	0.5
Echinococcus multilocularis	GPCR, family 2	0.0017	0.1465	0.1465
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.1465	0.1783
Schistosoma mansoni	hypothetical protein	0.0037	0.4941	0.4696
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	1	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0011	0.0462	0.0549
Giardia lamblia	Kinase, CMGC MAPK	0.0055	0.8146	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0011	0.0462	0.0462
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.4941	0.5829
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.7936	0.9742
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1465	0.1783
Echinococcus multilocularis	mitogen activated protein kinase	0.0055	0.8146	0.8146
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0011	0.0462	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0055	0.8146	0.8056
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.1465	0.1465
Entamoeba histolytica	multidrug resistance protein, putative	0.0011	0.0462	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0011	0.0462	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0462	0.0549
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.1465	0.1465
Giardia lamblia	ABC transporter, putative	0.0011	0.0462	0.0021
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0011	0.0462	0.0568
Schistosoma mansoni	hypothetical protein	0.0017	0.1465	0.1052
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0055	0.8146	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0011	0.0462	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0055	0.8146	0.8056
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.1465	0.1305
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.7936	0.9727

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.4 uM	In vitro inhibition of spontaneous tone of guinea pig tracheal spirals	ChEMBL.	8340916
IC50 (functional)	= 1.9 uM	In vitro inhibition of noradrenaline-induced contractions in rat portal vein	ChEMBL.	8340916
Max fall in blood pressure (functional)	= 52.6 mmHg	Change in systolic blood pressure at intervals of 1 hr after oral administration of 1 mg/kg of compound in spontaneously hypertensive rats (in vitro)	ChEMBL.	8340916

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: CHEMBL417205

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 110141