TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.44 | Formula: C22H21FN6O2
H donors: 1 H acceptors: 4 LogP: 2.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
InChi: 1S/C22H21FN6O2/c23-17-3-1-2-16(13-17)22(30)25-21-6-9-24-29(21)18-7-10-28(11-8-18)14-15-4-5-19-20(12-15)27-31-26-19/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,25,30)
InChiKey: LWGFHCNDJCYMQW-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	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
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	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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 %
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 multilocularis	Furin 1	0.0043	0.0911	0.1508
Giardia lamblia	High cysteine membrane protein Group 2	0.0068	0.1843	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0828	0.0952
Loa Loa (eye worm)	hypothetical protein	0.018	0.6043	0.6946
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4686	0.5387
Echinococcus multilocularis	muscleblind protein	0.018	0.6043	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1541	0.1772
Loa Loa (eye worm)	proprotein convertase 2	0.0043	0.0911	0.1048
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0828	0.0952
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0637	0.1033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0637	0.1033
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0637	0.1054
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1355	0.2198
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1355	0.2198
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0637	0.1054
Echinococcus granulosus	neuroendocrine convertase 2	0.0115	0.361	0.5854
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1985	0.2282
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1541	0.1772
Echinococcus multilocularis		0.0148	0.4835	0.8002
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0184	0.6166	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0587	0.0952
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1355	0.2198
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0112	0.3468	0.5738
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0112	0.3468	0.3038
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1355	0.2243
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313
Brugia malayi	Pre-SET motif family protein	0.0036	0.0637	0.0732
Schistosoma mansoni	hypothetical protein	0.0036	0.0617	0.1001
Loa Loa (eye worm)	hypothetical protein	0.018	0.6043	0.6946
Echinococcus multilocularis	neuroendocrine convertase 2	0.0115	0.361	0.5974
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0637	0.0732
Brugia malayi	Pre-SET motif family protein	0.0251	0.87	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1541	0.1772
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0637	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.0828	0.1343
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0637	0.1033
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4686	0.5387
Brugia malayi	MH2 domain containing protein	0.0144	0.4686	0.5387
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0637	0.1033
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313
Brugia malayi	neuroendocrine convertase 1 precursor	0.0115	0.361	0.4149
Brugia malayi	celfurPC protein	0.0148	0.4835	0.5558
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0112	0.3468	0.3038
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1355	0.1558
Brugia malayi	endoprotease bli-4 precursor	0.0184	0.6166	0.7088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1355	0.2243
Schistosoma mansoni	furin-1 (S08 family)	0.008	0.2279	0.3696
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0637	0.1033
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	1
Echinococcus multilocularis	muscleblind protein 1	0.018	0.6043	1
Echinococcus granulosus	Furin 1	0.0043	0.0911	0.1478
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1355	0.2198
Brugia malayi	Muscleblind-like protein	0.018	0.6043	0.6946
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0043	0.0911	0.1478
Brugia malayi	proprotein convertase 2	0.0115	0.361	0.4149
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.87	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.6166	0.7088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1355	0.2198
Echinococcus granulosus	furin	0.0184	0.6166	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1541	0.1772
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1355	0.1558
Loa Loa (eye worm)	endoprotease bli-4	0.0184	0.6166	0.7088
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0112	0.3468	0.5624
Plasmodium vivax	SET domain protein, putative	0.0036	0.0637	0.5
Echinococcus granulosus	muscleblind protein	0.018	0.6043	0.98
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0043	0.0911	0.0313

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.9953 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	7.3753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 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 (binding)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	19.9526 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	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

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1546277

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1414093