TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.352 | Formula: C21H15F3N2O
H donors: 2 H acceptors: 2 LogP: 4.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(c1ccc2c(c1)cccc2)c1[nH]cc(n1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C21H15F3N2O/c22-21(23,24)17-9-7-14(8-10-17)18-12-25-20(26-18)19(27)16-6-5-13-3-1-2-4-15(13)11-16/h1-12,19,27H,(H,25,26)
InChiKey: AHIIIZXNFQILTC-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
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0326	0.0242
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.1423	1
Schistosoma mansoni	hypothetical protein	0.0038	0.1528	0.1802
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.2037	0.1968
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3966	0.3913
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2037	0.1968
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.1528	0.1454
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.1528	0.1454
Echinococcus multilocularis	muscleblind protein	0.0172	1	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0164	0.9537	0.9533
Schistosoma mansoni	hypothetical protein	0.0038	0.1528	0.1802
Echinococcus granulosus	cpg binding protein	0.0065	0.3265	0.3207
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0015	0.0086	0.5
Onchocerca volvulus		0.0095	0.514	1
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.1423	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0131	0.7449	0.9205
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8262	0.8247
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1423	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2037	0.2439
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.1423	0.1349
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.2037	0.1968
Brugia malayi	jmjC domain containing protein	0.0058	0.2773	0.271
Brugia malayi	RNA binding protein	0.0076	0.3966	0.3913
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.2997	0.2936
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.6753	0.6725
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3966	0.3913
Loa Loa (eye worm)	hypothetical protein	0.0172	1	1
Schistosoma mansoni	cpg binding protein	0.0065	0.3265	0.3975
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3966	0.485
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8262	0.8247
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.4334	0.4285
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3966	0.485
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1423	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.6753	0.6725
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.1423	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3966	0.485
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.1423	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.1423	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.2997	0.2936
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.1423	1
Schistosoma mansoni	hypothetical protein	0.0038	0.1528	0.1802
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.1423	1
Schistosoma mansoni	alpha-glucosidase	0.0141	0.8085	1
Schistosoma mansoni	alpha-glucosidase	0.0141	0.8085	1
Echinococcus multilocularis	muscleblind protein 1	0.0172	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2037	0.2439
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.2773	0.271
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.2773	0.271
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1528	0.1454
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.1423	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0164	0.9537	0.9533
Trypanosoma brucei	glucosidase, putative	0.0036	0.1423	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.2997	0.3639
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4334	0.4285
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.2773	0.271
Schistosoma mansoni	hypothetical protein	0.0082	0.4334	0.5311
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3966	0.3913
Brugia malayi	MH2 domain containing protein	0.0144	0.8262	0.8247
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.031	0.0226
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0117	0.6559	1
Echinococcus granulosus	GPCR family 2	0.0038	0.1528	0.1454
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0164	0.9537	0.9533
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.1423	0.1349
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0326	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0172	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2037	0.2439
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3966	0.485
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.2773	0.3359
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.6753	0.6725
Schistosoma mansoni	hypothetical protein	0.0038	0.1528	0.1802
Echinococcus multilocularis	cpg binding protein	0.0065	0.3265	0.3207
Plasmodium vivax	JmjC domain containing protein	0.0015	0.0086	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.2997	0.3639
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3966	0.3913
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.1423	0.2066
Schistosoma mansoni	alpha glucosidase	0.0036	0.1423	0.1672
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2037	0.1968
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3966	0.3913
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0326	0.0242
Schistosoma mansoni	cpg binding protein	0.0065	0.3265	0.3975
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.1528	0.1454
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0019	0.031	0.0226
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.6753	0.6725
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2037	0.1968
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.1528	0.1454
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2037	0.1968
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3966	0.3913
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.1423	0.1349
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0164	0.9537	0.9533
Brugia malayi	jmjC domain containing protein	0.0061	0.2997	0.2936
Brugia malayi	TAR-binding protein	0.0076	0.3966	0.3913
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.1423	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0164	0.9537	0.9533
Echinococcus granulosus	muscleblind protein	0.0172	1	1
Schistosoma mansoni	cpg binding protein	0.0062	0.3041	0.3694
Echinococcus multilocularis	GPCR, family 2	0.0038	0.1528	0.1454
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.1528	0.1454
Brugia malayi	CXXC zinc finger family protein	0.0062	0.3041	0.2981
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.1423	0.1349
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.1423	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.1528	0.1454
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.1423	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0062	0.3041	0.2981
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3966	0.485
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.1528	0.1454
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.1423	1
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0019	0.031	0.0226

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7667 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	14.1254 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)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1880821

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 1553044