TDR Targets

Basic information

Technical information

TDR Targets ID: 1683318
Name: (3R,5S)-5-(2-cyclopropylethynyl)-7-fluoro-3-m ethyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin -2-one
MW: 327.274 | Formula: C16H13F4NO2
H donors: 1 H acceptors: 1 LogP: 3.36 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]1O[C@@](C#CC2CC2)(c2c(NC1=O)ccc(c2)F)C(F)(F)F
InChi: 1S/C16H13F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15+/m1/s1
InChiKey: CXFITMZADXBGRR-PSLIRLAXSA-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

4,1-Benzoxazepin-2(3H)-one, 5-(cyclopropylethynyl)-7-fluoro-1,5-dihydro-3-methyl-5-(trifluoromethyl)-, (3R,5S)-
AIDS-109150
4,1-Benzoxazepinone analogue 1l
AIDS109150

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

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	nuclear receptor NHR-67	0.0081	0.0327	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Brugia malayi	Nuclear hormone receptor-like 1	0.0171	0.0881	0.0933
Schistosoma mansoni	nuclear hormone receptor	0.0081	0.0327	0.0315
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0081	0.0327	0.0351
Loa Loa (eye worm)	hypothetical protein	0.1484	0.8951	0.9476
Brugia malayi	conserved hypotetical protein	0.0081	0.0327	0.0346
Brugia malayi	steroid hormone receptor	0.0171	0.0881	0.0933
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0171	0.0881	0.0933
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0163	0.0834	1
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0122	0.0579	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0156	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0171	0.0881	0.1336
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0171	0.0881	0.1488
Schistosoma mansoni	thyroid hormone receptor	0.0171	0.0881	0.1336
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0081	0.0327	0.0315
Onchocerca volvulus		0.0081	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.009	0.0386	0.0409
Brugia malayi	nuclear hormone receptor family member odr-7	0.0081	0.0327	0.0346
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0081	0.0327	0.0327
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0171	0.0881	0.0933
Schistosoma mansoni	nuclear hormone receptor	0.0171	0.0881	0.1336
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0171	0.0881	0.0933
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0171	0.0881	0.0933
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0171	0.0881	0.0933
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0081	0.0327	0.0315
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0171	0.0881	0.1336
Echinococcus multilocularis	neuropeptide s receptor	0.0533	0.3105	0.6048
Brugia malayi	Nuclear hormone receptor-like 1	0.009	0.0386	0.0409
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0171	0.0881	0.1488
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0936	0.5585	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0171	0.0881	0.1336
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0171	0.0881	0.1488
Schistosoma mansoni	hypothetical protein	0.01	0.0447	0.0535
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0171	0.0881	0.1336
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0081	0.0327	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0163	0.0834	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.009	0.0386	0.0409
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0122	0.0579	0.6946
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Brugia malayi	ecdysteroid receptor	0.0171	0.0881	0.0933
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0884	0.5266	0.9413
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0163	0.0834	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0171	0.0881	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Schistosoma mansoni	nuclear receptor nhr-48	0.0081	0.0327	0.0315
Echinococcus granulosus	neuropeptide s receptor	0.0533	0.3105	0.5431
Brugia malayi	photoreceptor-specific nuclear receptor	0.0171	0.0881	0.0933
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0122	0.0579	0.6909
Brugia malayi	nuclear receptor RXR	0.0081	0.0327	0.0346
Echinococcus granulosus	neuropeptide receptor A26	0.0533	0.3105	0.5431
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0171	0.0881	0.1336
Schistosoma mansoni	nuclear hormone receptor	0.0081	0.0327	0.0315
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0171	0.0881	0.1336
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0171	0.0881	0.1336
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0171	0.0881	0.1336
Echinococcus multilocularis	ecdysone induced protein 78C	0.0171	0.0881	0.1488
Loa Loa (eye worm)	hypothetical protein	0.009	0.0386	0.0409
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.009	0.0386	0.0424
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.1565	0.9446	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0081	0.0327	0.0351
Loa Loa (eye worm)	hypothetical protein	0.009	0.0386	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0122	0.0579	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.0386	0.0409
Brugia malayi	Nuclear hormone receptor E75	0.0081	0.0327	0.0346
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0171	0.0881	0.0933
Echinococcus granulosus	leucine aminopeptidase protein	0.0122	0.0579	0.0779
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.009	0.0386	0.0424
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0171	0.0881	0.1488
Schistosoma mansoni	nuclear receptor	0.0081	0.0327	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Schistosoma mansoni	coup transcription factor	0.0171	0.0881	0.1336
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0171	0.0881	0.0933
Brugia malayi	Steroid receptor seven-up type 2	0.0171	0.0881	0.0933
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0171	0.0881	0.0933
Brugia malayi	nuclear receptor NHR-88	0.0081	0.0327	0.0346
Echinococcus multilocularis	nuclear receptor nhr 48	0.0081	0.0327	0.0351
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0081	0.0327	0.0351
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0081	0.0327	0.0315
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.009	0.0386	0.0424
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0081	0.0327	0.0315
Trypanosoma brucei	RNA helicase, putative	0.01	0.0447	0.5302
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0081	0.0327	0.0346
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0171	0.0881	0.0933
Brugia malayi	Nuclear hormone receptor-like 1	0.009	0.0386	0.0409
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0156	0.0165
Mycobacterium ulcerans	leucyl aminopeptidase	0.0122	0.0579	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0171	0.0881	0.1336
Schistosoma mansoni	hypothetical protein	0.0163	0.0834	0.1248
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0171	0.0881	0.0933
Echinococcus granulosus	microtubule associated protein 2	0.0795	0.4716	0.8398
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0171	0.0881	0.1336
Onchocerca volvulus	Bile acid receptor homolog	0.0171	0.0881	0.0881
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0171	0.0881	0.1488
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0171	0.0881	0.0933
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0081	0.0327	0.0327
Echinococcus multilocularis	neuropeptide receptor A26	0.0533	0.3105	0.6048
Brugia malayi	hypothetical protein	0.0081	0.0327	0.0346
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0163	0.0834	0.1248
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.009	0.0386	0.0473
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0171	0.0881	0.1336
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0122	0.0579	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.0386	0.0409
Onchocerca volvulus	Protein ultraspiracle homolog	0.0171	0.0881	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Brugia malayi	tailless protein	0.0081	0.0327	0.0346
Schistosoma mansoni	thyroid hormone receptor	0.0171	0.0881	0.1336
Schistosoma mansoni	RAR-like nuclear receptor	0.0171	0.0881	0.1336
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0834	0.5
Brugia malayi	nuclear receptor NHR-88	0.0171	0.0881	0.0933
Loa Loa (eye worm)	nuclear hormone receptor	0.0081	0.0327	0.0346
Echinococcus granulosus	ecdysone induced protein 78C	0.0171	0.0881	0.1336
Chlamydia trachomatis	cytosol aminopeptidase	0.0122	0.0579	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0171	0.0881	0.1336
Loa Loa (eye worm)	DR-78	0.0081	0.0327	0.0346
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0081	0.0327	0.0346
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0171	0.0881	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0081	0.0327	0.0346
Echinococcus granulosus	nuclear receptor nhr 48	0.0081	0.0327	0.0315
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0163	0.0834	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0171	0.0881	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Brugia malayi	nuclear hormone receptor	0.1565	0.9446	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0846	0.5031	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0171	0.0881	0.1336
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0171	0.0881	0.0933
Loa Loa (eye worm)	steroid hormone receptor	0.0171	0.0881	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Brugia malayi	orphan nuclear receptor NR2E1	0.0081	0.0327	0.0346
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0122	0.0579	1
Giardia lamblia	Rrm3p helicase	0.0163	0.0834	0.5
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0163	0.0834	0.139
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0171	0.0881	0.1488
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0081	0.0327	0.0351
Schistosoma mansoni	nuclear receptor	0.0081	0.0327	0.0315
Brugia malayi	nuclear hormone receptor	0.0171	0.0881	0.0933
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0171	0.0881	0.0933
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0163	0.0834	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0327	0.0346
Brugia malayi	hypothetical protein	0.009	0.0386	0.0409
Brugia malayi	Nuclear hormone receptor E75	0.0081	0.0327	0.0346
Onchocerca volvulus		0.0081	0.0327	0.0327
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0122	0.0579	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0171	0.0881	0.0933
Brugia malayi	ecdysone receptor	0.0081	0.0327	0.0346
Brugia malayi	hypothetical protein	0.009	0.0386	0.0409
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0122	0.0579	0.5
Echinococcus granulosus	thyroid hormone receptor alpha	0.0081	0.0327	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0881	0.0933
Schistosoma mansoni	microtubule-associated protein tau	0.0795	0.4716	0.8398
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0163	0.0834	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0171	0.0881	0.1336
Brugia malayi	hypothetical protein	0.0081	0.0327	0.0346
Brugia malayi	nuclear receptor RXR	0.009	0.0386	0.0409
Schistosoma mansoni	zinc finger protein	0.0081	0.0327	0.0315
Schistosoma mansoni	retinoic acid receptor RXR	0.0936	0.5585	1
Onchocerca volvulus		0.0171	0.0881	0.0881
Echinococcus multilocularis	microtubule associated protein 2	0.0795	0.4716	0.9353
Entamoeba histolytica	hypothetical protein, conserved	0.0163	0.0834	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0163	0.0834	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0171	0.0881	0.0933
Echinococcus multilocularis	FTZ F1 alpha	0.0171	0.0881	0.1488
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0171	0.0881	0.0933
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0163	0.0834	1
Echinococcus multilocularis	leucine aminopeptidase protein	0.0122	0.0579	0.0868
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0171	0.0881	0.1488
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0171	0.0881	0.0933

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1940 nM	Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay	ChEMBL.	11378361
IC90 (functional)	= 189.4 nM	Compound was evaluated for its ability to inhibit the wild type RF strain of HIV-1	ChEMBL.	11378361

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: CHEMBL2115318

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1683318