TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.393 | Formula: C19H20FN5O2
H donors: 0 H acceptors: 3 LogP: 3.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cn1)n1c(C)nnc1N1CC(C1)Oc1cc(F)ccc1C
InChi: 1S/C19H20FN5O2/c1-12-4-5-14(20)8-17(12)27-16-10-24(11-16)19-23-22-13(2)25(19)15-6-7-18(26-3)21-9-15/h4-9,16H,10-11H2,1-3H3
InChiKey: MKZDOQYJCPTCKZ-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	arginine vasopressin receptor 1A	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 2	Starlite/ChEMBL	References
Homo sapiens	oxytocin receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.1122	1
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0287	0.0252
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2078	0.2049
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0723	0.134
Brugia malayi	Pre-SET motif family protein	0.0029	0.0035	0.0065
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.0287	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0221	0.0411
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.2098	0.207
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0031	0.0091	0.0169
Schistosoma mansoni	hypothetical protein	0.0354	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0	0.5
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0408	0.0374
Leishmania major	alpha glucosidase II subunit, putative	0.0038	0.0287	0.2561
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.1122	0.2081
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.3319	0.3295
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.1122	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2078	0.2049
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0035	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0035	0.0065
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0219	0.0185
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.2144	0.2116
Trypanosoma brucei	glucosidase, putative	0.0038	0.0287	0.2561
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2078	0.2049
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0723	0.134
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0287	0.0362
Echinococcus granulosus	tar DNA binding protein	0.0136	0.3319	0.3317
Schistosoma mansoni	hypothetical protein	0.0035	0.0221	0.0187
Echinococcus multilocularis	lamin	0.0058	0.0918	0.0886
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0408	0.0406
Schistosoma mansoni	hypothetical protein	0.004	0.0362	0.0328
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.4319	0.4298
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0219	0.0217
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0	0.5
Onchocerca volvulus		0.0098	0.2134	0.3372
Brugia malayi	hypothetical protein	0.0035	0.0219	0.0407
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.1122	0.4807
Echinococcus multilocularis	lamin dm0	0.0058	0.0918	0.0886
Echinococcus granulosus	intermediate filament protein	0.0058	0.0918	0.0916
Schistosoma mansoni	intermediate filament proteins	0.0058	0.0918	0.0886
Echinococcus granulosus	neutral alpha glucosidase AB	0.0038	0.0287	0.0285
Brugia malayi	CHE-14 protein	0.0041	0.0408	0.0756
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0723	0.134
Schistosoma mansoni	lamin	0.0058	0.0918	0.0886
Loa Loa (eye worm)	intermediate filament protein	0.0058	0.0918	0.1701
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.2078	0.2049
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0408	0.0202
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0287	0.2561
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0287	0.2561
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.2078	0.2049
Echinococcus multilocularis	tar DNA binding protein	0.0136	0.3319	0.3295
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0058	0.0918	0.1701
Schistosoma mansoni	hypothetical protein	0.0035	0.0219	0.0185
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0169	0.4319	0.8005
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.2078	0.2076
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.6259	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.2098	0.3888
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0408	0.0406
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0136	0.3319	0.6152
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0035	0.1229
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0408	0.0756
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.2078	0.3851
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0287	0.0284
Schistosoma mansoni	alpha-glucosidase	0.0146	0.3597	0.3574
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.3368	0.3344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.2078	0.2076
Echinococcus granulosus	lamin dm0	0.0058	0.0918	0.0916
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0287	0.0362
Brugia malayi	intermediate filament protein	0.0058	0.0918	0.1701
Schistosoma mansoni	alpha glucosidase	0.0038	0.0287	0.0253
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.1122	0.1091
Echinococcus granulosus	lamin	0.0058	0.0918	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0885	0.1641
Brugia malayi	Intermediate filament tail domain containing protein	0.0058	0.0918	0.1701
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0169	0.4319	0.8005
Schistosoma mansoni	hypothetical protein	0.0354	1	1
Loa Loa (eye worm)	RNA binding protein	0.0136	0.3319	0.6152
Onchocerca volvulus		0.0232	0.6259	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.2098	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.2078	0.3851
Echinococcus granulosus	lysosomal alpha glucosidase	0.0169	0.4319	0.4317
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.2098	0.2096
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0221	0.0411
Brugia malayi	RNA recognition motif domain containing protein	0.0136	0.3319	0.6152
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0588	0.0554
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.3319	0.3295
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.1122	0.1091
Onchocerca volvulus		0.0058	0.0918	0.1418
Echinococcus multilocularis	musashi	0.0058	0.0918	0.0886
Schistosoma mansoni	patched 1	0.0041	0.0408	0.0374
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0408	0.0756
Echinococcus granulosus	expressed conserved protein	0.0091	0.1918	0.1916
Brugia malayi	cytoplasmic intermediate filament protein	0.0031	0.0091	0.0169
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.3319	0.3295
Plasmodium vivax	SET domain protein, putative	0.0029	0.0035	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0038	0.0287	1
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1918	0.189
Schistosoma mansoni	hypothetical protein	0.004	0.0362	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0918	0.1701
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0219	0.0185
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0038	0.0287	0.0253
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.3368	0.3366
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.3319	0.3295
Schistosoma mansoni	hypothetical protein	0.004	0.0362	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0694	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2098	0.3888
Loa Loa (eye worm)	TAR-binding protein	0.0136	0.3319	0.6152
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.1122	0.2081
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.3319	0.3295
Brugia malayi	TAR-binding protein	0.0136	0.3319	0.6152
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.0287	0.0533
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.5395	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0723	0.134
Brugia malayi	RNA binding protein	0.0136	0.3319	0.6152
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0169	0.4319	0.4298
Schistosoma mansoni	alpha-glucosidase	0.0146	0.3597	0.3574
Echinococcus multilocularis	geminin	0.0354	1	1
Onchocerca volvulus		0.0058	0.0918	0.1418
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.1122	0.112
Schistosoma mansoni	lamin	0.0058	0.0918	0.0886
Echinococcus multilocularis	protein patched	0.0041	0.0408	0.0374
Brugia malayi	Pre-SET motif family protein	0.0204	0.5395	1
Schistosoma mansoni	hypothetical protein	0.004	0.0362	0.0328
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.1122	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.1122	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 40 nM	Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay	ChEMBL.	19963374
Ki (functional)	= 1680 nM	Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay	ChEMBL.	19963374
Ki (functional)	= 2770 nM	Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay	ChEMBL.	19963374

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: CHEMBL602641

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 1097865