TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.009 | Formula: C26H32ClFN4O3
H donors: 1 H acceptors: 2 LogP: 4.05 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC(NC(=O)Cn1c(cn2c(c1=O)cc(c2)OCCCN1CCCCC1)c1ccc(c(c1)Cl)F)C
InChi: 1S/C26H32ClFN4O3/c1-18(2)29-25(33)17-32-24(19-7-8-22(28)21(27)13-19)16-31-15-20(14-23(31)26(32)34)35-12-6-11-30-9-4-3-5-10-30/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,29,33)
InChiKey: QIVLYOBLWZRFOG-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 1B	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
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0176	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0058	0.0487	0.0487
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0032	0.0176	0.0176
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	0.0778	0.5206
Schistosoma mansoni	hypothetical protein	0.0033	0.0187	0.1252
Entamoeba histolytica	hypothetical protein	0.0073	0.0662	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.1038	0.3297
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.1494	0.1494
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0032	0.0176	0.0561
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0187	0.0187
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0058	0.0487	0.5499
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0176	0.0561
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0176	0.1181
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0572	0.3833
Brugia malayi	MH2 domain containing protein	0.0254	0.2828	0.8984
Brugia malayi	nuclear receptor NHR-88	0.0032	0.0176	0.0561
Onchocerca volvulus	Bile acid receptor homolog	0.0032	0.0176	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Brugia malayi	Steroid receptor seven-up type 2	0.0032	0.0176	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0281	0.3148	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0032	0.0176	0.1181
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.0778	1
Onchocerca volvulus		0.0032	0.0176	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0032	0.0176	0.0561
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0032	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Loa Loa (eye worm)	steroid hormone receptor	0.0032	0.0176	0.0561
Schistosoma mansoni	ap endonuclease	0.0058	0.0487	0.3261
Brugia malayi	photoreceptor-specific nuclear receptor	0.0281	0.3148	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0032	0.0176	0.0561
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0187	0.0594
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	0.0778	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0032	0.0176	0.1181
Schistosoma mansoni	hypothetical protein	0.0073	0.0662	0.4432
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0032	0.0176	0.0561
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0142	0.1494	0.4745
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	0.0778	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0778	0.247
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0032	0.0176	0.1181
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0572	0.3833
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0142	0.1494	0.4745
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1038	0.3297
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0058	0.0487	0.1547
Echinococcus multilocularis	ecdysone induced protein 78C	0.0032	0.0176	0.0176
Schistosoma mansoni	ap endonuclease	0.0058	0.0487	0.3261
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0032	0.0176	0.0561
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	0.0778	0.5206
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0032	0.0176	0.0561
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0572	0.2939
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0058	0.0487	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Schistosoma mansoni	hypothetical protein	0.0033	0.0187	0.1252
Schistosoma mansoni	hypothetical protein	0.0033	0.0187	0.1252
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0176	0.0561
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0032	0.0176	0.0561
Schistosoma mansoni	retinoic acid receptor RXR	0.0032	0.0176	0.1181
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.1038	0.3297
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0058	0.0487	0.5
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.0438	0.0438
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0032	0.0176	0.0561
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0032	0.0176	0.1181
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0032	0.0176	0.1181
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0187	0.0594
Schistosoma mansoni	RAR-like nuclear receptor	0.0032	0.0176	0.1181
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0058	0.0487	0.3632
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0662	0.4432
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0572	0.2939
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0187	0.0594
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.1494	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0032	0.0176	0.0561
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.0176	0.1181
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0644	0.2046
Loa Loa (eye worm)	MH2 domain-containing protein	0.0254	0.2828	0.8984
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.0176	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0644	0.2046
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0032	0.0176	0.1181
Entamoeba histolytica	hypothetical protein	0.0073	0.0662	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0032	0.0176	0.0561
Entamoeba histolytica	hypothetical protein	0.0073	0.0662	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0032	0.0176	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0032	0.0176	0.0561
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0032	0.0176	0.1181
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0032	0.0176	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0032	0.0176	0.0561
Schistosoma mansoni	hypothetical protein	0.0033	0.0187	0.1252
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0032	0.0176	0.1181
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.1494	0.1494
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0032	0.0176	0.1181
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	1
Echinococcus multilocularis	FTZ F1 alpha	0.0032	0.0176	0.0176
Trichomonas vaginalis	ap endonuclease, putative	0.0058	0.0487	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.0778	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.0176	0.1181
Toxoplasma gondii	exonuclease III APE	0.0058	0.0487	0.5499
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	1
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0187	0.0187
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.1494	1
Brugia malayi	nuclear hormone receptor	0.0032	0.0176	0.0561
Brugia malayi	hypothetical protein	0.0073	0.0662	0.2103
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0572	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.1038	0.3297
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0032	0.0176	0.0561
Brugia malayi	Probable ClpP-like protease	0.0082	0.0778	0.247
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0032	0.0176	0.0176
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0187	0.1252
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0572	0.3833
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0187	0.1252
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0032	0.0176	0.1181
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0572	1
Schistosoma mansoni	hypothetical protein	0.0071	0.0644	0.4312
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0058	0.0487	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.1494	1
Echinococcus granulosus	FTZ F1 alpha	0.0032	0.0176	0.1181
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0662	0.4432
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0176	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0032	0.0176	0.0561
Trichomonas vaginalis	ap endonuclease, putative	0.0058	0.0487	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0058	0.0487	0.5499
Echinococcus granulosus	ecdysone induced protein 78C	0.0032	0.0176	0.1181
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0058	0.0487	0.5
Entamoeba histolytica	hypothetical protein	0.0073	0.0662	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0032	0.0176	0.0561
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0058	0.0487	0.5499
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0176	0.1181
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.0438	0.4744
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.0438	0.2935
Loa Loa (eye worm)	transcription factor SMAD2	0.0254	0.2828	0.8984
Schistosoma mansoni	coup transcription factor	0.0032	0.0176	0.1181
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0032	0.0176	0.1181
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.1494	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.1494	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0176	0.0561
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0572	1
Brugia malayi	ecdysteroid receptor	0.0032	0.0176	0.0561
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0176	0.1181
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	0.0778	0.0778
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0176	0.0176
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0058	0.0487	0.3261
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0032	0.0176	0.0176
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0572	0.6822
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0032	0.0176	0.0561
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0572	0.2939
Brugia malayi	steroid hormone receptor	0.0032	0.0176	0.0561
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0187	0.0187
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0662	0.0662
Echinococcus granulosus	GPCR family 2	0.0033	0.0187	0.1252
Schistosoma mansoni	thyroid hormone receptor	0.0032	0.0176	0.1181
Brugia malayi	exodeoxyribonuclease III family protein	0.0058	0.0487	0.1547
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0032	0.0176	0.0561
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0778	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0032	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0187	0.0594

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.4	Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay	ChEMBL.	20674355

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: CHEMBL1223336

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 1167613