TDR Targets

Basic information

Technical information

TDR Targets ID: 353357
Name: 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6 -yl-[4-(5-methylpyrazol-1-yl)-2-(trifluoromet hyl)phenyl]methanone
MW: 449.428 | Formula: C24H18F3N5O
H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1C(F)(F)F)n1nccc1C)N1Cc2cccnc2Nc2c1cccc2
InChi: 1S/C24H18F3N5O/c1-15-10-12-29-32(15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)30-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,30)
InChiKey: VSRZYUKCFUGODB-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

5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-[4-(5-methyl-1-pyrazolyl)-2-(trifluoromethyl)phenyl]methanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	arginine vasopressin receptor 2	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
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1674	0.3847
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0103	0.1043	0.1043
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0306	0.0949
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.0045	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.2792	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0133	0.0133
Echinococcus multilocularis	Niemann Pick C1 protein	0.0145	0.1563	0.1563
Schistosoma mansoni	ap endonuclease	0.0022	0.0045	0.0045
Schistosoma mansoni	hypothetical protein	0.0041	0.0271	0.0271
Schistosoma mansoni	hypothetical protein	0.0042	0.0286	0.0286
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0147	0.0147
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0306	0.0306
Entamoeba histolytica	hypothetical protein	0.008	0.0759	0.7297
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0045	0.0103
Onchocerca volvulus	Huntingtin homolog	0.0146	0.1583	0.4126
Loa Loa (eye worm)	hypothetical protein	0.0311	0.3627	0.8333
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0045	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0045	0.0045
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0045	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0045	0.0045
Echinococcus multilocularis	Niemann Pick C1 protein	0.0101	0.1024	0.1024
Schistosoma mansoni	transcription factor LCR-F1	0.008	0.0759	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1583	0.3637
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0147	0.0147
Brugia malayi	Pre-SET motif family protein	0.0214	0.2425	0.5571
Schistosoma mansoni	microtubule-associated protein tau	0.0825	1	1
Echinococcus multilocularis	protein patched	0.0044	0.0306	0.0306
Entamoeba histolytica	hypothetical protein	0.008	0.0759	0.7297
Echinococcus multilocularis	zinc finger transcription factor gli2	0.037	0.4352	0.4352
Echinococcus granulosus	Niemann Pick C1 protein	0.0101	0.1024	0.1024
Brugia malayi	hypothetical protein	0.0146	0.1583	0.3637
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0271	0.0624
Echinococcus granulosus	expressed conserved protein	0.0095	0.0947	0.0947
Loa Loa (eye worm)	zinc finger protein	0.037	0.4352	1
Echinococcus multilocularis	geminin	0.0175	0.1931	0.1931
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.008	0.0759	0.0759
Echinococcus multilocularis	protein dispatched 1	0.005	0.0382	0.0382
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0505	0.1161
Plasmodium vivax	SET domain protein, putative	0.0031	0.0147	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0505	0.1161
Schistosoma mansoni	hypothetical protein	0.0175	0.1931	0.1931
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0339
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0045	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.0286	0.0286
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0147	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0306	0.0306
Echinococcus multilocularis	microtubule associated protein 2	0.0825	1	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0306	0.0703
Echinococcus granulosus	zinc finger transcription factor gli2	0.037	0.4352	0.4352
Schistosoma mansoni	patched 1	0.0044	0.0306	0.0306
Echinococcus multilocularis	expressed conserved protein	0.0095	0.0947	0.0947
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0045	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0045	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0306	0.0703
Echinococcus multilocularis	muscleblind protein	0.0154	0.1674	0.1674
Schistosoma mansoni	hypothetical protein	0.0042	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0427	0.0982
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0101	0.1024	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0101	0.1024	0.2352
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.2425	0.5571
Echinococcus granulosus	Niemann Pick C1 protein	0.0145	0.1563	0.1563
Brugia malayi	Pre-SET motif family protein	0.0031	0.0147	0.0339
Entamoeba histolytica	hypothetical protein	0.008	0.0759	0.7297
Echinococcus granulosus	geminin	0.0175	0.1931	0.1931
Brugia malayi	hypothetical protein	0.008	0.0759	0.1744
Schistosoma mansoni	hypothetical protein	0.008	0.0759	0.0759
Brugia malayi	hypothetical protein	0.0311	0.3627	0.8333
Schistosoma mansoni	ap endonuclease	0.0022	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.006	0.0505	0.1161
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.008	0.0759	0.0759
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1583	0.3637
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1674	0.3847
Brugia malayi	Zinc finger, C2H2 type family protein	0.037	0.4352	1
Onchocerca volvulus		0.0244	0.2792	0.7601
Brugia malayi	Muscleblind-like protein	0.0154	0.1674	0.3847
Schistosoma mansoni	hypothetical protein	0.0042	0.0286	0.0286
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0505	0.1161
Entamoeba histolytica	hypothetical protein	0.008	0.0759	0.7297
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0147	0.0147
Onchocerca volvulus		0.0311	0.3627	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0271	0.0624
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0045	0.0103
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0045	0.5
Brugia malayi	CHE-14 protein	0.0044	0.0306	0.0703
Schistosoma mansoni	hypothetical protein	0.0175	0.1931	0.1931
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0306	0.0306
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0045	0.5
Onchocerca volvulus	Huntingtin homolog	0.0146	0.1583	0.4126
Echinococcus multilocularis	muscleblind protein 1	0.0154	0.1674	0.1674
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0045	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0147	0.0147
Echinococcus granulosus	muscleblind protein	0.0154	0.1674	0.1674
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1024	0.2352
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.0045	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 4 %	Antidiuretic effect measured as increase in osmolality over control in water-loaded Sprague-Dawley rat at 10 mg/kg, po	ChEMBL.	16297621
Activity (functional)	= 25 %	Antidiuretic effect measured as decrease in urine volume over control in water-loaded Sprague-Dawley rat at 10 mg/kg, po	ChEMBL.	16297621
IC50 (binding)	= 413 nM	Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells	ChEMBL.	16297621
IC50 (binding)	= 413 nM	Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells	ChEMBL.	16297621
Inhibition (binding)	= 11 %	Displacement of [3H]AVP from human V1a receptor expressed in CHO cells at 0.1 uM	ChEMBL.	16297621
Inhibition (binding)	= 11 %	Displacement of [3H]AVP from human V1a receptor expressed in CHO cells at 0.1 uM	ChEMBL.	16297621

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: CHEMBL380733
PubChem: 9889904

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 353357