TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.386 | Formula: C21H18FN3O
H donors: 1 H acceptors: 3 LogP: 4.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)Cn1c(nc2c1cc(C)c(c2)C)c1cccnc1O
InChi: 1S/C21H18FN3O/c1-13-10-18-19(11-14(13)2)25(12-15-5-7-16(22)8-6-15)20(24-18)17-4-3-9-23-21(17)26/h3-11H,12H2,1-2H3,(H,23,26)
InChiKey: LCLLITCGEILUFR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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 %
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
Loa Loa (eye worm)	hypothetical protein	0.006	0.4446	0.4143
Loa Loa (eye worm)	hypothetical protein	0.013	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Giardia lamblia	Aldose reductase	0.013	1	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1178	0.1124
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.4883	0.303
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1178	0.0707
Onchocerca volvulus		0.013	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0349	0.0291
Plasmodium falciparum	aldehyde reductase, putative	0.0038	0.2659	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4052	0.3837
Echinococcus granulosus	voltage gated potassium channel subunit	0.0038	0.2659	0.2393
Echinococcus granulosus	hypothetical protein	0.013	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1178	0.0707
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1178	0.0859
Mycobacterium ulcerans	oxidoreductase	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.2659	0.2659
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.013	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4052	0.4016
Leishmania major	aldo-keto reductase-like protein	0.013	1	1
Echinococcus granulosus	aldo keto reductase	0.013	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.4052	0.3735
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.2659	0.2659
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.5507	0.548
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1178	0.0697
Plasmodium falciparum	aldo-keto reductase, putative	0.0038	0.2659	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0517	0.0174
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4052	0.4016
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Loa Loa (eye worm)	oxidoreductase	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0038	0.2659	0.2258
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4052	0.3837
Onchocerca volvulus		0.0038	0.2659	0.0316
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.013	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.2419	0.2006
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Leishmania major	prostaglandin f synthase, putative	0.013	1	1
Toxoplasma gondii	aldose reductase, putative	0.013	1	1
Giardia lamblia	Aldose reductase	0.013	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Schistosoma mansoni	pol-related	0.013	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1178	0.0859
Echinococcus multilocularis	aldo keto reductase	0.013	1	1
Trypanosoma brucei	prostaglandin f synthase	0.013	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.2659	0.2659
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0038	0.2659	0.2267
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1178	0.0859
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.013	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4052	0.3837
Echinococcus granulosus	aldo keto reductase	0.013	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0038	0.2659	0.2393
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0092	0.7006	0.5922
Mycobacterium tuberculosis	Probable oxidoreductase	0.013	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.2577	0.2532
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.2659	0.2659
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0038	0.2659	0.2393
Trichomonas vaginalis	aldo/keto reductase, putative	0.013	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1178	0.0859
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4052	0.4016
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0038	0.2659	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1178	0.1124
Schistosoma mansoni	cpg binding protein	0.0037	0.2577	0.2532
Onchocerca volvulus		0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.4052	0.3728
Entamoeba histolytica	aldose reductase, putative	0.013	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0517	0.0174
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.4446	0.4143
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Schistosoma mansoni	aldo-keto reductase	0.013	1	1
Echinococcus granulosus	cpg binding protein	0.0037	0.2577	0.2308
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.013	1	1
Entamoeba histolytica	aldose reductase, putative	0.013	1	1
Loa Loa (eye worm)	oxidoreductase	0.013	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.1178	0.1124
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.4446	0.415
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.013	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.013	1	1
Schistosoma mansoni	potassium channel beta	0.0038	0.2659	0.2614
Schistosoma mansoni	hypothetical protein	0.0041	0.2933	0.2891
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.013	1	1
Echinococcus multilocularis	aldo keto reductase	0.013	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1178	0.0697
Echinococcus multilocularis	aldehyde reductase	0.0092	0.7006	0.6898
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0289	0.0289
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0038	0.2659	0.2267
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.013	1	1
Echinococcus multilocularis	aldo keto reductase	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2933	0.2548
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1178	0.0859
Trypanosoma brucei	aldo-keto reductase, putative	0.013	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Onchocerca volvulus		0.013	1	1
Loa Loa (eye worm)	oxidoreductase	0.013	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Schistosoma mansoni	aldo-keto reductase	0.013	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase	0.013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Entamoeba histolytica	aldose reductase, putative	0.013	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Loa Loa (eye worm)	oxidoreductase	0.013	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.2419	0.2015
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.013	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0289	0.0289
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0038	0.2659	0.2659
Onchocerca volvulus		0.013	1	1
Echinococcus granulosus	GPCR family 2	0.0019	0.1178	0.0859
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.013	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.1178	0.1124
Onchocerca volvulus		0.013	1	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.2577	0.2308
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Echinococcus granulosus	aldehyde reductase	0.0092	0.7006	0.6898
Trichomonas vaginalis	aldo-keto reductase, putative	0.013	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0038	0.2659	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.2419	0.2374
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.013	1	1
Onchocerca volvulus		0.013	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.4446	0.415
Loa Loa (eye worm)	oxidoreductase	0.013	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2933	0.2556
Trypanosoma cruzi	aldo-keto reductase	0.013	1	1
Echinococcus multilocularis	aldo keto reductase	0.013	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4052	0.3837

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1501338

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 1372017