TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 272.266 | Formula: C13H15F3N2O
H donors: 2 H acceptors: 1 LogP: 1.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCCC1=CC2C(C=C1N)NC(=O)C=C2C(F)(F)F
InChi: 1S/C13H15F3N2O/c1-2-3-7-4-8-9(13(14,15)16)5-12(19)18-11(8)6-10(7)17/h4-6,8,11H,2-3,17H2,1H3,(H,18,19)
InChiKey: YCKQGVTZZCFLMX-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

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
Brugia malayi	MIR domain containing protein	0.0103	0.0158	0.0158
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Brugia malayi	Carboxylesterase family protein	0.0404	0.2227	0.2227
Loa Loa (eye worm)	hypothetical protein	0.028	0.1376	0.2251
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0149	0.0474	0.0839
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0903	0.5651	1
Echinococcus granulosus	neuroligin	0.0149	0.0474	0.0593
Loa Loa (eye worm)	acetylcholinesterase 1	0.0404	0.2227	0.3643
Echinococcus granulosus	para nitrobenzyl esterase	0.0149	0.0474	0.0593
Echinococcus multilocularis	neuroligin	0.0149	0.0474	0.0593
Onchocerca volvulus		0.0149	0.0474	1
Schistosoma mansoni	ryanodine receptor related	0.1537	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.0474	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Onchocerca volvulus		0.0149	0.0474	1
Brugia malayi	hypothetical protein	0.0149	0.0474	0.0474
Loa Loa (eye worm)	ryanodine receptor	0.0574	0.3392	0.5548
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0554	0.3255	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0149	0.0474	0.0593
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0149	0.0474	0.0593
Echinococcus multilocularis	acetylcholinesterase	0.0404	0.2227	0.2787
Echinococcus granulosus	ryanodine receptor 44f	0.0971	0.6114	0.7649
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0149	0.0474	0.3312
Echinococcus multilocularis	ryanodine receptor 44f	0.1245	0.7993	1
Schistosoma mansoni	ryanodine receptor 1 skeletal muscle	0.0177	0.0669	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0149	0.0474	0.0839
Echinococcus multilocularis	ryanodine receptor 44f	0.0971	0.6114	0.7649
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Brugia malayi	Carboxylesterase family protein	0.0149	0.0474	0.0474
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.0419	0.0741
Mycobacterium ulcerans	carboxylesterase, LipT	0.0903	0.5651	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Leishmania major	hypothetical protein, conserved	0.0377	0.2037	0.5
Loa Loa (eye worm)	carboxylesterase	0.0149	0.0474	0.0775
Echinococcus granulosus	BC026374 protein S09 family	0.0149	0.0474	0.0593
Onchocerca volvulus		0.0149	0.0474	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0149	0.0474	0.0593
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Echinococcus multilocularis	carboxylesterase 5A	0.0404	0.2227	0.2787
Echinococcus granulosus	acetylcholinesterase	0.0404	0.2227	0.2787
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0187	0.0736	0.0736
Echinococcus granulosus	carboxylesterase 5A	0.0404	0.2227	0.2787
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0149	0.0474	0.0474
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0404	0.2227	0.2227
Echinococcus multilocularis	acetylcholinesterase	0.0404	0.2227	0.2787
Treponema pallidum	fructose-bisphosphate aldolase	0.0288	0.1431	0.5
Schistosoma mansoni	hypothetical protein	0.0379	0.2053	0.2053
Brugia malayi	Carboxylesterase family protein	0.0149	0.0474	0.0474
Brugia malayi	Carboxylesterase family protein	0.0149	0.0474	0.0474
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Brugia malayi	Carboxylesterase family protein	0.0149	0.0474	0.0474
Onchocerca volvulus		0.0149	0.0474	1
Brugia malayi	Carboxylesterase family protein	0.0404	0.2227	0.2227
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.047	0.2677	0.2677
Onchocerca volvulus		0.0103	0.0158	0.3338
Schistosoma mansoni	gliotactin	0.0149	0.0474	0.0474
Onchocerca volvulus		0.0149	0.0474	1
Echinococcus granulosus	ryanodine receptor 44f	0.1245	0.7993	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.1431	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.0474	0.0474
Echinococcus granulosus	acetylcholinesterase	0.0404	0.2227	0.2787
Giardia lamblia	Fructose-bisphosphate aldolase	0.0288	0.1431	0.5
Echinococcus granulosus	stromal cell derived factor 2	0.0103	0.0158	0.0198
Loa Loa (eye worm)	carboxylesterase	0.0149	0.0474	0.0775
Trichomonas vaginalis	mannosyltransferase 1, putative	0.0103	0.0158	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0971	0.6114	1
Loa Loa (eye worm)	hypothetical protein	0.0404	0.2227	0.3643
Trichomonas vaginalis	spcc417.12 protein, putative	0.0149	0.0474	0.3312
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0149	0.0474	0.0474
Schistosoma mansoni	stromal cell-derived factor 2 precursor-like protein	0.0103	0.0158	0.0158
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.1431	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.0419	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Loa Loa (eye worm)	carboxylesterase	0.0404	0.2227	0.3643
Schistosoma mansoni	acetylcholinesterase	0.0149	0.0474	0.0474
Loa Loa (eye worm)	ryanodine receptor	0.0363	0.1941	0.3175
Loa Loa (eye worm)	hypothetical protein	0.0293	0.1459	0.2386
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0736	0.1205
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0149	0.0474	0.0593
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.0419	0.0741
Brugia malayi	cation channel family protein	0.0657	0.3961	0.3961
Loa Loa (eye worm)	hypothetical protein	0.0404	0.2227	0.3643
Entamoeba histolytica	MIR domain protein	0.0103	0.0158	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Echinococcus multilocularis	stromal cell derived factor 2	0.0103	0.0158	0.0198
Loa Loa (eye worm)	MIR domain-containing protein	0.0103	0.0158	0.0259
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.101	0.1787
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0554	0.3255	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0474	0.0775
Schistosoma mansoni	BC026374 protein (S09 family)	0.0149	0.0474	0.0474

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 83 nM	Agonist activity at human androgen receptor expressed in CV1 cells	ChEMBL.	17257838
Efficacy (functional)	= 26 %	Agonist activity at human androgen receptor expressed in CV1 cells relative to DHT	ChEMBL.	17257838
Efficacy (functional)	= 34 %	Antagonist activity at human androgen receptor expressed in CV1 cells assessed as inhibition of DHT-induced response	ChEMBL.	17257838
IC50 (functional)	= 19 nM	Antagonist activity at human androgen receptor expressed in CV1 cells	ChEMBL.	17257838
Ki (binding)	= 9 nM	Binding affinity to human androgen receptor expressed in CV1 cells	ChEMBL.	17257838
Selectivity ratio (binding)	> 10	Selectivity for androgen receptor over progesterone receptor	ChEMBL.	17257838
Selectivity ratio (binding)	> 100	Selectivity for androgen receptor over estrogen receptor	ChEMBL.	17257838
Selectivity ratio (binding)	> 100	Selectivity for androgen receptor over glucocorticoid receptor	ChEMBL.	17257838
Selectivity ratio (binding)	> 100	Selectivity for androgen receptor over mineralocorticoid receptor	ChEMBL.	17257838

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: 486711

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 431803