TDR Targets

Basic information

Technical information

TDR Targets ID: 1333936
Name: T0501-9634
MW: 319.278 | Formula: C17H12F3NO2
H donors: 1 H acceptors: 2 LogP: 3.19 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N2c3ccccc3CCc3c2c(C1(O)C(F)(F)F)ccc3
InChi: 1S/C17H12F3NO2/c18-17(19,20)16(23)12-6-3-5-11-9-8-10-4-1-2-7-13(10)21(14(11)12)15(16)22/h1-7,23H,8-9H2
InChiKey: NLNATMYORVUROW-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

MLS000054832
SMR000060323

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.4081	0.4081
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.4081	0.4081
Trypanosoma brucei	GMP reductase	0.0257	0.3656	1
Brugia malayi	hypothetical protein	0.0286	0.4081	1
Chlamydia trachomatis	GutQ/KpsF family sugar-phosphate isomerase	0.0015	0	0.5
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0257	0.3656	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0003	0.0003
Trypanosoma cruzi	GMP reductase	0.0257	0.3656	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0003	0.0003
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.1918	0.1918
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.1785	0.1785
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0242	0.3425	1
Chlamydia trachomatis	CBS domain-containing protein	0.0015	0	0.5
Schistosoma mansoni	hypothetical protein	0.0058	0.0649	0.0649
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0603	0.0603
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1946	0.4769
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0257	0.3656	1
Toxoplasma gondii	IMP dehydrogenas	0.0257	0.3656	1
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0257	0.3656	0.8957
Leishmania major	guanosine monophosphate reductase	0.0257	0.3656	1
Echinococcus multilocularis	microtubule associated protein 2	0.0678	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0649	0.159
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0401	0.1097
Schistosoma mansoni	microtubule-associated protein tau	0.0678	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0425	1
Chlamydia trachomatis	Mg++ transporter	0.0015	0	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0401	0.0401
Entamoeba histolytica	hypothetical protein	0.0043	0.0425	1
Echinococcus multilocularis	geminin	0.0205	0.2859	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0003	0.0007
Onchocerca volvulus		0.0058	0.0649	0.4686
Loa Loa (eye worm)	hypothetical protein	0.0286	0.4081	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.1918	0.1918
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0425	0.0425
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0003	0.0003
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0242	0.3425	0.9369
Onchocerca volvulus	Putative GMP reductase	0.0107	0.1384	1
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0257	0.3656	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0603	0.0603
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1785	0.1785
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0508	0.1245
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0003	0.0007
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0603	0.0603
Echinococcus granulosus	GPCR family 2	0.0015	0.0003	0.0003
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.1636	0.1636
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0257	0.3656	1
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0122	0.1615	0.4418
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0348	1
Brugia malayi	hypothetical protein	0.0043	0.0425	0.1042
Schistosoma mansoni	hypothetical protein	0.0124	0.1636	0.1636
Entamoeba histolytica	hypothetical protein	0.0043	0.0425	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0003	0.0007
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1785	0.1785
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0508	0.1245
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0508	0.1245
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0603	0.1478
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0003	0.0003
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0425	0.0425
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0274	0.0672
Schistosoma mansoni	hypothetical protein	0.0043	0.0425	0.0425
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.1858	0.1858
Loa Loa (eye worm)	acetyltransferase	0.0142	0.1918	0.47
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0257	0.3656	0.3656
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0107	0.1384	0.3392
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0242	0.3425	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0603	0.1478
Schistosoma mansoni	hypothetical protein	0.0205	0.2859	0.2859
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0122	0.1615	0.4418
Trypanosoma cruzi	GMP reductase	0.0257	0.3656	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0401	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0205	0.2859	0.2859
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0274	0.0672
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0257	0.3656	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0425	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0003	0.0003
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0257	0.3656	0.3656
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0603	0.0603
Echinococcus granulosus	geminin	0.0205	0.2859	0.2859
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0508	0.1245
Brugia malayi	MH2 domain containing protein	0.0144	0.1946	0.4769
Loa Loa (eye worm)	GMP reductase	0.0107	0.1384	0.3392
Schistosoma mansoni	hypothetical protein	0.0033	0.0274	0.0274
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0257	0.3656	0.3656
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.1918	0.47
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1946	0.4769
Schistosoma mansoni	hypothetical protein	0.0015	0.0003	0.0003
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0603	0.0603
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0401	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0401	0.1097
Treponema pallidum	Mg2+ transport protein (mgtE)	0.0015	0	0.5
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0135	0.181	0.4951
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0603	0.0603
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0649	0.0649
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.1636	0.1636
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0135	0.181	0.4951
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0107	0.1384	0.3392
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0257	0.3656	1
Brugia malayi	GMP reductase	0.0107	0.1384	0.3392
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0348	0.1017
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0257	0.3656	0.8957
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0257	0.3656	1
Treponema pallidum	hemolysin (tlyC)	0.0015	0	0.5
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0257	0.3656	1
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0257	0.3656	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0603	0.0603

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.6626 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL1430717

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 1333936