TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.325 | Formula: C17H17F3N2O
H donors: 0 H acceptors: 2 LogP: 3.66 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Cc1ccc(cc1)n1nc(c2c1CCCC2)C(F)(F)F
InChi: 1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3
InChiKey: GLEVYNXKNNNUSS-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, ionotropic, AMPA 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Glutamate receptor 2 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Glutamate receptor 1 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	glutamate receptor, ionotropic, AMPA 2	883 aa	810 aa	34.0 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0396	0.3201
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1358	0.2872
Brugia malayi	Cytochrome P450 family protein	0.0021	0.0151	0.0151
Schistosoma mansoni	glutamate receptor NMDA	0.003	0.0516	0.108
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0916	1
Echinococcus multilocularis	tar DNA binding protein	0.0133	0.4706	0.8899
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0396	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.4706	1
Loa Loa (eye worm)	glutamate receptor 2	0.003	0.0516	0.0508
Brugia malayi	Cytochrome P450 family protein	0.0067	0.2034	0.2034
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.0584	0.565
Echinococcus granulosus	glutamate receptor 2	0.0087	0.2835	0.5356
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0916	1
Echinococcus multilocularis	glutamate receptor 2	0.0087	0.2835	0.5356
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0396	0.0388
Echinococcus granulosus	tar DNA binding protein	0.0133	0.4706	0.8899
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.5287	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0751	0.1406
Echinococcus multilocularis	glutamate receptor 2	0.0081	0.2601	0.4911
Brugia malayi	RNA binding protein	0.0133	0.4706	0.4706
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.4706	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0916	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0262	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.5287	0.5282
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1363	0.1355
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0032	0.0584	0.565
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0751	0.1406
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0516	0.108
Trichomonas vaginalis	inositol monophosphatase, putative	0.004	0.0916	0.5
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.004	0.0916	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0087	0.2835	0.5356
Leishmania major	cytochrome p450-like protein	0.0032	0.0584	0.565
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1358	0.2556
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0396	0.5
Brugia malayi	TAR-binding protein	0.0133	0.4706	0.4706
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.4706	1
Echinococcus granulosus	glutamate receptor 1	0.0051	0.1363	0.2566
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.004	0.0916	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0751	0.1406
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0516	0.108
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0396	0.3201
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.004	0.0916	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0036	0.0745	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0751	0.1406
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0751	0.1406
Echinococcus multilocularis	muscleblind protein	0.0147	0.5287	1
Loa Loa (eye worm)	TAR-binding protein	0.0133	0.4706	0.4701
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1358	0.2556
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0133	0.4706	0.4701
Brugia malayi	Muscleblind-like protein	0.0147	0.5287	0.5287
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.2034	0.2027
Echinococcus granulosus	glutamate receptor 4	0.0051	0.1363	0.2566
Brugia malayi	RNA recognition motif domain containing protein	0.0133	0.4706	0.4706
Brugia malayi	cytochrome P450	0.0021	0.0151	0.0151
Brugia malayi	Glutamate receptor 2 precursor	0.0081	0.2601	0.2601
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0584	0.0575
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0087	0.2835	0.5356
Brugia malayi	Inositol-1	0.004	0.0916	0.0916
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0916	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0032	0.0584	0.565
Schistosoma mansoni	inositol monophosphatase	0.004	0.0916	0.1932
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0584	0.0584
Brugia malayi	Glutamate receptor 1 precursor	0.0081	0.2601	0.2601
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1358	0.2556
Brugia malayi	Smad1	0.0018	0.0009	0.0009
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.0516	0.108
Schistosoma mansoni	cytochrome P450	0.0021	0.0151	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0147	0.5287	0.5282
Echinococcus multilocularis	glutamate receptor 2	0.0076	0.2377	0.4488
Brugia malayi	MH1 domain containing protein	0.0018	0.0009	0.0009
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1358	0.2872
Schistosoma mansoni	inositol monophosphatase	0.004	0.0916	0.1932
Loa Loa (eye worm)	inositol-1	0.004	0.0916	0.0908
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0751	0.1406
Leishmania major	hypothetical protein, conserved	0.0027	0.0396	0.3201
Trypanosoma brucei	cytochrome P450, putative	0.0032	0.0584	0.565
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0036	0.0745	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0916	1
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0751	0.158
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1363	0.1355
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.0516	0.108
Echinococcus granulosus	glutamate NMDA receptor subunit	0.003	0.0516	0.0961
Brugia malayi	hypothetical protein	0.0027	0.0396	0.0396
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1358	0.135
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.004	0.0916	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0081	0.2601	0.2594
Brugia malayi	MH2 domain containing protein	0.0018	0.0009	0.0009
Loa Loa (eye worm)	RNA binding protein	0.0133	0.4706	0.4701
Echinococcus granulosus	muscleblind protein	0.0147	0.5287	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1363	0.1355
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0062	0.1821	0.3433
Schistosoma mansoni	ATP-binding cassette transporter	0.003	0.0516	0.108
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1358	0.1358
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1358	0.2556
Echinococcus multilocularis		0.0021	0.0151	0.027
Brugia malayi	MH1 domain containing protein	0.0018	0.0009	0.0009
Loa Loa (eye worm)	CYP4Cod1	0.0032	0.0584	0.0575
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0516	0.108
Loa Loa (eye worm)	cytochrome P450	0.0021	0.0151	0.0143
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0062	0.1821	0.3433
Brugia malayi	MH2 domain containing protein	0.0018	0.0009	0.0009
Loa Loa (eye worm)	transcription factor SMAD2	0.0262	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0396	0.5
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0584	0.0584
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.4706	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0916	1
Echinococcus granulosus	inositol monophosphatase 1	0.004	0.0916	0.172
Echinococcus multilocularis	glutamate receptor 4	0.0051	0.1363	0.2566
Schistosoma mansoni	hypothetical protein	0.0021	0.0151	0.0303
Echinococcus granulosus	glutamate receptor 2	0.0076	0.2377	0.4488
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1358	0.2872
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0396	0.3201
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0584	0.0575
Schistosoma mansoni	tar DNA-binding protein	0.0133	0.4706	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0396	0.3201
Echinococcus granulosus	cytochrome P450 2K1	0.0021	0.0151	0.027
Echinococcus multilocularis	inositol monophosphatase 1	0.004	0.0916	0.172
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.003	0.0516	0.0961

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 111 %	Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method relative to cyclothiazide	ChEMBL.	21128618
EC50 (binding)	= 5.4	Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method	ChEMBL.	21128618
IC50 (ADMET)	<= 1 uM	Inhibition of human CYP3A4 by fluorescence assay	ChEMBL.	21128618
IC50 (ADMET)	<= 1 uM	Inhibition of human CYP1A2 by fluorescence assay	ChEMBL.	21128618
IC50 (ADMET)	<= 1 uM	Inhibition of human CYP2C9 by fluorescence assay	ChEMBL.	21128618
IC50 (ADMET)	<= 1 uM	Inhibition of human CYP2D6 by fluorescence assay	ChEMBL.	21128618
IC50 (ADMET)	= 2 uM	Inhibition of human CYP2C19 by fluorescence assay	ChEMBL.	21128618

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: CHEMBL1649675

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 1491062