TDR Targets

Basic information

Technical information

TDR Targets ID: 284427
Name: 3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihyd ro-3,1-benzoxazin-6-yl]-5-fluorobenzonitrile
MW: 350.31 | Formula: C18H14F4N2O
H donors: 1 H acceptors: 1 LogP: 4.64 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(F)cc(c1)c1ccc2c(c1)C(C)(C)OC(N2)C(F)(F)F
InChi: 1S/C18H14F4N2O/c1-17(2)14-8-11(12-5-10(9-23)6-13(19)7-12)3-4-15(14)24-16(25-17)18(20,21)22/h3-8,16,24H,1-2H3
InChiKey: NZOHVKQNZLFMHA-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

3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluoro-benzonitrile
3-[4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-6-yl]-5-fluoro-benzenecarbonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	progesterone 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
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0316	0.1572	0.1572
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0048	0.0121	0.0121
Echinococcus multilocularis	neuroligin	0.0316	0.1572	0.1572
Loa Loa (eye worm)	ACC-1 protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	glycine receptor subunit beta	0.0048	0.0121	0.0121
Onchocerca volvulus		0.0117	0.0495	0.3146
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0495	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	glycine receptor subunit beta	0.0048	0.0121	0.0121
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Echinococcus multilocularis	nAChR subunit	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0048	0.0121	0.0121
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0316	0.1572	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.0048	0.0121	0.0121
Echinococcus granulosus	carboxylesterase 5A	0.187	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Echinococcus granulosus	nAChR subunit	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Onchocerca volvulus		0.0316	0.1572	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Onchocerca volvulus		0.0048	0.0121	0.0772
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0048	0.0121	0.0121
Onchocerca volvulus		0.0316	0.1572	1
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0048	0.0121	0.0121
Echinococcus multilocularis	carboxylesterase 5A	0.187	1	1
Echinococcus multilocularis	acetylcholinesterase	0.187	1	1
Onchocerca volvulus		0.0316	0.1572	1
Onchocerca volvulus		0.0048	0.0121	0.0772
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	para nitrobenzyl esterase	0.0316	0.1572	0.1572
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	acetylcholinesterase	0.187	1	1
Onchocerca volvulus		0.0316	0.1572	1
Onchocerca volvulus		0.0117	0.0495	0.3146
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0316	0.1572	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0048	0.0121	0.0121
Brugia malayi	Carboxylesterase family protein	0.0316	0.1572	0.1572
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0316	0.1572	0.1572
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0316	0.1572	0.1572
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0048	0.0121	0.0121
Brugia malayi	Carboxylesterase family protein	0.0316	0.1572	0.1572
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0048	0.0121	0.0121
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0048	0.0121	0.0121
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.187	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0117	0.0495	0.0495
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0316	0.1572	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0048	0.0121	0.0121
Echinococcus multilocularis	acetylcholinesterase	0.187	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0117	0.0495	0.0495
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0316	0.1572	0.1572
Brugia malayi	Cation transporter family protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0048	0.0121	0.0121
Schistosoma mansoni	BC026374 protein (S09 family)	0.0316	0.1572	0.1572
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0316	0.1572	0.5
Loa Loa (eye worm)	carboxylesterase	0.187	1	1
Brugia malayi	Cation transporter family protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Brugia malayi	hypothetical protein	0.0316	0.1572	0.1572
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Echinococcus granulosus	glycine receptor subunit beta	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0373	0.0373
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	ACC-1 protein	0.0048	0.0121	0.0121
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0048	0.0121	0.0121
Echinococcus granulosus	para nitrobenzyl esterase	0.0316	0.1572	0.1572
Onchocerca volvulus		0.0048	0.0121	0.0772
Onchocerca volvulus	Putative nachr subunit	0.0048	0.0121	0.0772
Trichomonas vaginalis	spcc417.12 protein, putative	0.0316	0.1572	0.5
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0048	0.0121	0.0121
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0316	0.1572	0.1572
Onchocerca volvulus		0.0316	0.1572	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.187	1	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0048	0.0121	0.0121
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0048	0.0121	0.0121
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0048	0.0121	0.0121
Brugia malayi	Cation transporter family protein	0.0117	0.0495	0.0495
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0048	0.0121	0.0121
Schistosoma mansoni	acetylcholinesterase	0.0316	0.1572	0.1572
Brugia malayi	Carboxylesterase family protein	0.187	1	1
Brugia malayi	Carboxylesterase family protein	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Brugia malayi	Carboxylesterase family protein	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.187	1	1
Echinococcus granulosus	neuroligin	0.0316	0.1572	0.1572
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0048	0.0121	0.0121
Echinococcus granulosus	BC026374 protein S09 family	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0495	0.0495
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus multilocularis	glycine receptor subunit beta	0.0048	0.0121	0.0121
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0048	0.0121	0.0121
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0048	0.0121	0.0121
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0048	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Entamoeba histolytica	hypothetical protein	0.0026	0	0.5
Schistosoma mansoni	nAChR subunit	0.0048	0.0121	0.0121
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0048	0.0121	0.0121
Loa Loa (eye worm)	carboxylesterase	0.0316	0.1572	0.1572
Loa Loa (eye worm)	acetylcholinesterase 1	0.187	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0316	0.1572	0.5
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1572	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0121	0.0121
Echinococcus granulosus	acetylcholinesterase	0.187	1	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0048	0.0121	0.0121
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0048	0.0121	0.0121
Schistosoma mansoni	gliotactin	0.0316	0.1572	0.1572
Onchocerca volvulus		0.0117	0.0495	0.3146
Loa Loa (eye worm)	carboxylesterase	0.0316	0.1572	0.1572

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1.7 nM	Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line	ChEMBL.	11859003
EC50 (functional)	= 1.7 nM	Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line	ChEMBL.	11859003
IC50 (binding)	= 7.1 nM	Binding affinity against progesterone receptor using human T47D breast carcinoma cell line	ChEMBL.	11859003
IC50 (binding)	= 7.1 nM	Binding affinity against progesterone receptor using human T47D breast carcinoma cell line	ChEMBL.	11859003

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: CHEMBL167570
PubChem: 23435587

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 284427