TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.556 | Formula: C26H30N6O
H donors: 1 H acceptors: 4 LogP: 3.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC1=NC2(CCCC2)CC(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChi: 1S/C26H30N6O/c1-2-3-10-23-27-26(15-6-7-16-26)17-24(33)32(23)18-19-11-13-20(14-12-19)21-8-4-5-9-22(21)25-28-30-31-29-25/h4-5,8-9,11-14H,2-3,6-7,10,15-18H2,1H3,(H,28,29,30,31)
InChiKey: QQXUWSWJFJDVQE-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
Rattus norvegicus	Type-1B angiotensin II receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.9 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	305 aa	24.9 %
Echinococcus granulosus	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.6 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	308 aa	27.6 %
Echinococcus granulosus	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	27.2 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	346 aa	18.2 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Type-1B angiotensin II receptor	359 aa	307 aa	22.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	323 aa	25.7 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	329 aa	24.0 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	355 aa	23.9 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	386 aa	24.4 %
Brugia malayi	putative neuropeptide receptor NPR1	Type-1B angiotensin II receptor	359 aa	295 aa	27.1 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Type-1B angiotensin II receptor	359 aa	350 aa	23.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.4 %
Schistosoma mansoni	opsin-like receptor	Type-1B angiotensin II receptor	359 aa	299 aa	25.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	307 aa	24.1 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Type-1B angiotensin II receptor	359 aa	343 aa	23.0 %
Loa Loa (eye worm)	neuropeptide F receptor	Type-1B angiotensin II receptor	359 aa	344 aa	23.5 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	365 aa	20.0 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	292 aa	24.7 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	350 aa	24.0 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	309 aa	18.8 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	366 aa	19.7 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Echinococcus multilocularis	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	26.6 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Type-1B angiotensin II receptor	359 aa	354 aa	20.6 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	325 aa	20.9 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	314 aa	25.2 %
Echinococcus granulosus	tm gpcr rhodopsin	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.7 %
Brugia malayi	GnHR receptor homolog	Type-1B angiotensin II receptor	359 aa	357 aa	20.4 %
Brugia malayi	ORL1-like opioid receptor	Type-1B angiotensin II receptor	359 aa	314 aa	20.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.1858	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1858	1	1
Echinococcus granulosus	neuroligin	0.0314	0.1485	0.1485
Loa Loa (eye worm)	carboxylesterase	0.1858	1	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0589	0.3001	1
Echinococcus multilocularis	acetylcholinesterase	0.1858	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0314	0.1485	0.1485
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0314	0.1485	0.1485
Plasmodium falciparum	thioredoxin reductase	0.0074	0.0162	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0074	0.0162	1
Brugia malayi	Carboxylesterase family protein	0.0314	0.1485	0.1485
Brugia malayi	Carboxylesterase family protein	0.0314	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Leishmania major	trypanothione reductase	0.0074	0.0162	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Schistosoma mansoni	BC026374 protein (S09 family)	0.0314	0.1485	0.1485
Echinococcus granulosus	carboxylesterase 5A	0.1858	1	1
Brugia malayi	Carboxylesterase family protein	0.0314	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0314	0.1485	0.4949
Onchocerca volvulus		0.0314	0.1485	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Echinococcus multilocularis	neuroligin	0.0314	0.1485	0.1485
Onchocerca volvulus		0.0314	0.1485	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0045	0	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.1858	1	1
Plasmodium falciparum	glutathione reductase	0.0074	0.0162	1
Echinococcus multilocularis	acetylcholinesterase	0.1858	1	1
Brugia malayi	Carboxylesterase family protein	0.0314	0.1485	0.1485
Echinococcus granulosus	BC026374 protein S09 family	0.0314	0.1485	0.1485
Onchocerca volvulus		0.0314	0.1485	1
Onchocerca volvulus		0.0314	0.1485	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Brugia malayi	glutathione reductase	0.0074	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.1858	1	1
Loa Loa (eye worm)	carboxylesterase	0.0314	0.1485	0.1485
Echinococcus granulosus	thioredoxin glutathione reductase	0.0074	0.0162	0.0162
Echinococcus multilocularis	carboxylesterase 5A	0.1858	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0314	0.1485	0.1485
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0045	0	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0314	0.1485	0.1485
Loa Loa (eye worm)	carboxylesterase	0.0314	0.1485	0.1485
Mycobacterium ulcerans	carboxylesterase, LipT	0.0314	0.1485	0.4574
Plasmodium vivax	thioredoxin reductase, putative	0.0074	0.0162	1
Echinococcus granulosus	acetylcholinesterase	0.1858	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0314	0.1485	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0314	0.1485	0.1485
Plasmodium vivax	glutathione reductase, putative	0.0074	0.0162	1
Trypanosoma brucei	trypanothione reductase	0.0074	0.0162	0.5
Brugia malayi	Thioredoxin reductase	0.0074	0.0162	0.0162
Echinococcus granulosus	acetylcholinesterase	0.1858	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0314	0.1485	0.1485
Loa Loa (eye worm)	glutathione reductase	0.0074	0.0162	0.0162
Loa Loa (eye worm)	thioredoxin reductase	0.0074	0.0162	0.0162
Trichomonas vaginalis	spcc417.12 protein, putative	0.0314	0.1485	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0314	0.1485	0.4949
Brugia malayi	hypothetical protein	0.0314	0.1485	0.1485
Schistosoma mansoni	gliotactin	0.0314	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.1858	1	1
Toxoplasma gondii	thioredoxin reductase	0.0074	0.0162	1
Onchocerca volvulus		0.0314	0.1485	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0314	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0633	0.3247	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0314	0.1485	0.4949
Schistosoma mansoni	acetylcholinesterase	0.0314	0.1485	0.1485
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0074	0.0162	0.0162
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0314	0.1485	0.1485
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0074	0.0162	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0314	0.1485	0.1485
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0633	0.3247	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0314	0.1485	0.1485

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta MAP (functional)	~ 10 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 15 min	ChEMBL.	No reference
Delta MAP (functional)	~ 14 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 60 min	ChEMBL.	No reference
Delta MAP (functional)	~ 15 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 30 min	ChEMBL.	No reference
Delta MAP (functional)	~ 15 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 120 min	ChEMBL.	No reference
Delta MAP (functional)	~ 17 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 180 min	ChEMBL.	No reference
Delta MAP (functional)	~ 18 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 90 min	ChEMBL.	No reference
Delta MAP (functional)	~ 27 mmHg	Tested for induced pressor response to AII (100 ng/kg, iv) in conscious normotensive monkey at a compound dose of 3 mg/kg po for 1 hr	ChEMBL.	No reference
Delta MAP (functional)	~ 29 mmHg	Tested for induced pressor response to AII (100 ng/kg, iv) in conscious normotensive monkey at a compound dose of 3 mg/kg po for 2 hr	ChEMBL.	No reference
Delta MAP (functional)	~ 29 mmHg	Tested for induced pressor response to AII (100 ng/kg, iv) in conscious normotensive monkey at a compound dose of 3 mg/kg po for 3 hr	ChEMBL.	No reference
Delta MAP (functional)	~ 32 mmHg	Tested for induced pressor response to AII (100 ng/kg, iv) in conscious normotensive monkey at a compound dose of 3 mg/kg po for 4 hr	ChEMBL.	No reference
Delta MAP (functional)	~ 33 mmHg	Tested for induced pressor response to AII (100 ng/kg, iv) in conscious normotensive monkey at a compound dose of 3 mg/kg po for 0 hr	ChEMBL.	No reference
Delta MAP (functional)	~ 35 mmHg	Tested for induced pressor response to AII (40 ng/kg, iv) in conscious normotensive rats at a compound dose of 3 mg/kg po for 0 min	ChEMBL.	No reference
IC50 (binding)	= 1 nM	In vitro inhibition of specific binding of [125I]-AII to Angiotensin II receptor, type 1 from rat liver membrane	ChEMBL.	No reference
IC50 (binding)	= 1 nM	In vitro inhibition of specific binding of [125I]-AII to Angiotensin II receptor, type 1 from rat liver membrane	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: CHEMBL42200

Bibliographic References

No literature references available for this target.

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Detailed information for compound 61876