TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 282.261 | Formula: C14H13F3N2O
H donors: 2 H acceptors: 2 LogP: 3.76 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Oc1nc2cc3NCCC(c3cc2c(c1)C(F)(F)F)C
InChi: 1S/C14H13F3N2O/c1-7-2-3-18-11-6-12-9(4-8(7)11)10(14(15,16)17)5-13(20)19-12/h4-7,18H,2-3H2,1H3,(H,19,20)
InChiKey: RMTQEFNUARDGRY-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	androgen receptor	Starlite/ChEMBL	References

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)	hypothetical protein	0.012	0.0117	0.0117
Onchocerca volvulus		0.012	0.0117	0.0245
Schistosoma mansoni	biogenic amine (5HT) receptor	0.1198	1	1
Onchocerca volvulus		0.012	0.0117	0.0245
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Plasmodium vivax	amine transporter, putative	0.0107	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Onchocerca volvulus		0.012	0.0117	0.0245
Echinococcus multilocularis	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Echinococcus multilocularis	serotonin transporter	0.063	0.4798	0.4798
Loa Loa (eye worm)	hypothetical protein	0.1198	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.012	0.0117	0.0117
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.012	0.0117	0.0117
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.012	0.0117	0.0125
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.0117	0.0125
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0107	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.0117	0.0125
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.1131	0.9382	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Onchocerca volvulus		0.012	0.0117	0.0245
Plasmodium vivax	hypothetical protein, conserved	0.0107	0	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.012	0.0117	0.0117
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.012	0.0117	0.0117
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0107	0	0.5
Echinococcus granulosus	serotonin transporter	0.063	0.4798	0.4798
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.012	0.0117	0.0117
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.0117	0.0117
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.012	0.0117	0.0117
Schistosoma mansoni	sodium/chloride dependent transporter	0.063	0.4798	0.4798
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.063	0.4798	0.5114
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Echinococcus multilocularis	glycine receptor subunit beta	0.012	0.0117	0.0117
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.012	0.0117	0.0117
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.012	0.0117	0.0117
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.012	0.0117	0.0117
Plasmodium falciparum	amino acid transporter, putative	0.0107	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Echinococcus multilocularis	serotonin receptor	0.1198	1	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.012	0.0117	0.0117
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0107	0	0.5
Toxoplasma gondii	hypothetical protein	0.0107	0	0.5
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.012	0.0117	0.0125
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	solute carrier family 6 member 4	0.063	0.4798	0.4798
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.012	0.0117	0.0117
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.063	0.4798	0.4798
Echinococcus granulosus	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Onchocerca volvulus		0.063	0.4798	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.012	0.0117	0.0125
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.063	0.4798	0.4798
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Loa Loa (eye worm)	ACC-1 protein	0.012	0.0117	0.0117
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.012	0.0117	0.0125
Loa Loa (eye worm)	ACC-1 protein	0.012	0.0117	0.0117
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1131	0.9382	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.012	0.0117	0.0117
Echinococcus granulosus	glycine receptor subunit beta	0.012	0.0117	0.0117
Echinococcus granulosus	glycine receptor subunit beta	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0578	0.4316	0.4316
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Onchocerca volvulus		0.012	0.0117	0.0245
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.063	0.4798	0.4798
Plasmodium falciparum	transporter, putative	0.0107	0	0.5
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	serotonin transporter b	0.063	0.4798	0.4798
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.012	0.0117	0.0117
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1131	0.9382	0.5
Loa Loa (eye worm)	hypothetical protein	0.1131	0.9382	0.9382
Loa Loa (eye worm)	LGC-31 protein	0.012	0.0117	0.0117
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.012	0.0117	0.0125
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.0117	0.0117
Leishmania major	C-8 sterol isomerase-like protein	0.1131	0.9382	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Schistosoma mansoni	nAChR subunit	0.012	0.0117	0.0117
Treponema pallidum	sodium- and chloride- dependent transporter	0.063	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.012	0.0117	0.0117
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0107	0	0.5
Toxoplasma gondii	hypothetical protein	0.0107	0	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.012	0.0117	0.0125
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.012	0.0117	0.0117
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.012	0.0117	0.0125
Onchocerca volvulus		0.012	0.0117	0.0245
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.012	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.063	0.4798	0.4798
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.012	0.0117	0.0125
Brugia malayi	Cation transporter family protein	0.012	0.0117	0.0125
Echinococcus multilocularis	serotonin receptor	0.1198	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.012	0.0117	0.0117
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.0117	0.0125
Brugia malayi	Cation transporter family protein	0.012	0.0117	0.0125
Brugia malayi	Cation transporter family protein	0.012	0.0117	0.0125
Loa Loa (eye worm)	norepinephrine transporter	0.063	0.4798	0.4798
Loa Loa (eye worm)	hypothetical protein	0.1198	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.0117	0.0125
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.0117	0.0117
Echinococcus multilocularis	glycine receptor subunit beta	0.012	0.0117	0.0117
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.012	0.0117	0.0117
Onchocerca volvulus	Putative nachr subunit	0.012	0.0117	0.0245
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.012	0.0117	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 15 nM	Agonist activity to the human androgen receptor (hAR) in CV-1 cells	ChEMBL.	10340624
EC50 (functional)	= 15 nM	Agonist activity to the human androgen receptor (hAR) in CV-1 cells	ChEMBL.	10340624
Efficacy (functional)	= 16 %	Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay	ChEMBL.	10340624
Efficacy (functional)	= 16 %	Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay	ChEMBL.	10340624
Efficacy (functional)	= 48 %	Agonism of human androgen receptor (hAR) in CV-1 cells compared to that of dihydrotestosterone (100%)	ChEMBL.	10340624
Efficacy (functional)	= 48 %	Agonism of human androgen receptor (hAR) in CV-1 cells compared to that of dihydrotestosterone (100%)	ChEMBL.	10340624
IC50 (functional)	= 259 nM	Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay	ChEMBL.	10340624
IC50 (functional)	= 259 nM	Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay	ChEMBL.	10340624
Ki (binding)	= 9 nM	Binding affinity to the human androgen receptor (hAR), using [3H]-DHT as radioligand in a competitive binding assay	ChEMBL.	10340624
Ki (binding)	= 9 nM	Binding affinity to the human androgen receptor (hAR), using [3H]-DHT as radioligand in a competitive binding assay	ChEMBL.	10340624

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: CHEMBL283449

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 34886