TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.593 | Formula: C25H28N6O3S
H donors: 2 H acceptors: 6 LogP: 3.89 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1ccc(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CNS(=O)(=O)C
InChi: 1S/C25H28N6O3S/c1-3-4-7-21-15-14-20(16-26-35(2,33)34)25(32)31(21)17-18-10-12-19(13-11-18)22-8-5-6-9-23(22)24-27-29-30-28-24/h5-6,8-15,26H,3-4,7,16-17H2,1-2H3,(H,27,28,29,30)
InChiKey: GAGINRGEOSSTNI-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	Angiotensin II receptor (AT-1) type-1	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
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	386 aa	24.4 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	355 aa	23.9 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor (AT-1) type-1	359 aa	329 aa	24.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II receptor (AT-1) type-1	359 aa	363 aa	23.4 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II receptor (AT-1) type-1	359 aa	350 aa	23.1 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II receptor (AT-1) type-1	359 aa	295 aa	27.1 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II receptor (AT-1) type-1	359 aa	342 aa	27.2 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor (AT-1) type-1	359 aa	308 aa	27.6 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II receptor (AT-1) type-1	359 aa	317 aa	24.6 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II receptor (AT-1) type-1	359 aa	317 aa	24.9 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	305 aa	24.9 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II receptor (AT-1) type-1	359 aa	307 aa	22.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II receptor (AT-1) type-1	359 aa	323 aa	25.7 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II receptor (AT-1) type-1	359 aa	346 aa	18.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II receptor (AT-1) type-1	359 aa	325 aa	20.9 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	314 aa	25.2 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II receptor (AT-1) type-1	359 aa	342 aa	26.6 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II receptor (AT-1) type-1	359 aa	354 aa	20.6 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II receptor (AT-1) type-1	359 aa	300 aa	21.0 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II receptor (AT-1) type-1	359 aa	314 aa	20.4 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II receptor (AT-1) type-1	359 aa	300 aa	21.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II receptor (AT-1) type-1	359 aa	363 aa	23.7 %
Brugia malayi	GnHR receptor homolog	Angiotensin II receptor (AT-1) type-1	359 aa	357 aa	20.4 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II receptor (AT-1) type-1	359 aa	343 aa	23.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II receptor (AT-1) type-1	359 aa	307 aa	24.1 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II receptor (AT-1) type-1	359 aa	299 aa	25.8 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor (AT-1) type-1	359 aa	366 aa	19.7 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	309 aa	18.8 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	350 aa	24.0 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor (AT-1) type-1	359 aa	365 aa	20.0 %
Onchocerca volvulus		Angiotensin II receptor (AT-1) type-1	359 aa	292 aa	24.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II receptor (AT-1) type-1	359 aa	344 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0061	0.0129
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0142	0.0384
Loa Loa (eye worm)	thymidylate synthase	0.0657	0.4767	1
Schistosoma mansoni	dihydrofolate reductase	0.0268	0.1819	0.3213
Echinococcus multilocularis	muscleblind protein	0.03	0.206	0.3653
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1012	0.1739
Trypanosoma brucei	glucosidase, putative	0.0036	0.0061	0.009
Echinococcus multilocularis	protein patched	0.0046	0.0142	0.015
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0842	0.1428
Echinococcus granulosus	dihydrofolate reductase	0.0268	0.1819	0.3213
Brugia malayi	CHE-14 protein	0.0046	0.0142	0.0298
Echinococcus granulosus	muscleblind protein	0.03	0.206	0.3653
Echinococcus granulosus	Protein patched homolog 1	0.0046	0.0142	0.015
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0925	0.6796	1
Echinococcus multilocularis	microtubule associated protein 2	0.0759	0.5536	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.1012	0.1739
Mycobacterium ulcerans	DNA polymerase III subunit alpha	0.1348	1	1
Schistosoma mansoni	patched 1	0.0046	0.0142	0.015
Schistosoma mansoni	hypothetical protein	0.0045	0.0129	0.0126
Wolbachia endosymbiont of Brugia malayi	DNA polymerase III alpha subunit	0.1348	1	0.5
Schistosoma mansoni	hypothetical protein	0.0045	0.0129	0.0126
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase)	0.1348	1	1
Brugia malayi	hypothetical protein	0.0036	0.006	0.0126
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.011	0.0623	0.1027
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0061	0.009
Onchocerca volvulus		0.0657	0.4767	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0061	0.0129
Schistosoma mansoni	hypothetical protein	0.0361	0.2524	0.4499
Echinococcus multilocularis	sterol regulatory element binding protein	0.0046	0.0142	0.015
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase)	0.1348	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0268	0.1819	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0142	0.0298
Echinococcus multilocularis	survival motor neuron protein 1	0.0244	0.1636	0.2878
Echinococcus granulosus	thymidylate synthase	0.0657	0.4767	0.8596
Schistosoma mansoni	alpha glucosidase	0.0036	0.0061	0.0002
Echinococcus granulosus	sterol regulatory element binding protein	0.0046	0.0142	0.015
Echinococcus multilocularis	geminin	0.0361	0.2524	0.4499
Mycobacterium ulcerans	error-prone DNA polymerase	0.1348	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0155	0.0962	0.1647
Echinococcus granulosus	expressed conserved protein	0.0102	0.056	0.0913
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0313	0.2158	0.3175
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0657	0.4767	0.8596
Schistosoma mansoni	hypothetical protein	0.0361	0.2524	0.4499
Brugia malayi	Muscleblind-like protein	0.03	0.206	0.4323
Echinococcus granulosus	microtubule associated protein 2	0.0759	0.5536	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0268	0.1819	0.0118
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0925	0.6796	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0061	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0255	0.0534
Schistosoma mansoni	ets-related	0.0218	0.1439	0.2519
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0167	0.035
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0657	0.4767	0.3603
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.1012	0.2123
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0061	0.0024
Mycobacterium ulcerans	thymidylate synthase	0.0657	0.4767	0.3678
Echinococcus multilocularis	dihydrofolate reductase	0.0268	0.1819	0.3213
Echinococcus multilocularis	Niemann Pick C1 protein	0.0108	0.061	0.1004
Echinococcus multilocularis	expressed conserved protein	0.0102	0.056	0.0913
Brugia malayi	hypothetical protein	0.0244	0.1636	0.3432
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0925	0.6796	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.061	0.1279
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1012	0.1739
Brugia malayi	dihydrofolate reductase family protein	0.0268	0.1819	0.3817
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0108	0.061	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0108	0.061	0.1004
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0925	0.6796	1
Echinococcus multilocularis	muscleblind protein 1	0.03	0.206	0.3653
Schistosoma mansoni	hypothetical protein	0.0045	0.0129	0.0126
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0061	0.009
Brugia malayi	hypothetical protein	0.0313	0.2158	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0221	0.0464
Echinococcus multilocularis	thymidylate synthase	0.0657	0.4767	0.8596
Mycobacterium tuberculosis	Hypothetical protein	0.0313	0.2158	0.0527
Brugia malayi	Ets-domain containing protein	0.0072	0.0333	0.0699
Onchocerca volvulus		0.0093	0.0497	0.0718
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0061	0.009
Loa Loa (eye worm)	hypothetical protein	0.03	0.206	0.4323
Echinococcus granulosus	GA binding protein alpha chain	0.0072	0.0333	0.0499
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0925	0.6796	1
Schistosoma mansoni	gabp alpha	0.0072	0.0333	0.0499
Echinococcus multilocularis	GA binding protein alpha chain	0.0072	0.0333	0.0499
Mycobacterium leprae	PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE)	0.1348	1	1
Brugia malayi	thymidylate synthase	0.0657	0.4767	1
Brugia malayi	Ets-domain containing protein	0.0072	0.0333	0.0699
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.1012	0.2123
Schistosoma mansoni	microtubule-associated protein tau	0.0759	0.5536	1
Trichomonas vaginalis	conserved hypothetical protein	0.0313	0.2158	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0129	0.0126
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0072	0.0333	0.0699
Echinococcus multilocularis	Niemann Pick C1 protein	0.0155	0.0962	0.1647
Loa Loa (eye worm)	hypothetical protein	0.03	0.206	0.4323
Loa Loa (eye worm)	hypothetical protein	0.0244	0.1636	0.3432
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0842	0.1428
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0061	0.009
Loa Loa (eye worm)	dihydrofolate reductase	0.0268	0.1819	0.3817
Loa Loa (eye worm)	fli-1 protein	0.0218	0.1439	0.3019
Schistosoma mansoni	hypothetical protein	0.005	0.0167	0.0195
Brugia malayi	Fli-1 protein	0.0218	0.1439	0.3019
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0657	0.4767	0.3678
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0925	0.6796	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0061	0.0002
Brugia malayi	Niemann-Pick C1 protein precursor	0.0108	0.061	0.1279
Echinococcus multilocularis	protein dispatched 1	0.0053	0.0192	0.024
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0061	0.0024
Echinococcus granulosus	geminin	0.0361	0.2524	0.4499
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0046	0.0142	0.0298
Treponema pallidum	DNA polymerase III subunit alpha	0.1348	1	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0244	0.1636	0.2878
Brugia malayi	Dihydrofolate reductase	0.0268	0.1819	0.3817
Schistosoma mansoni	survival motor neuron protein	0.005	0.0167	0.0195

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3424	Antagonist activity at AT1 receptor isolated in Rattus norvegicus (rat) adrenal cortex	ChEMBL.	No reference
IC50 (functional)	= 2 nM	In vitro functional antagonism in isolated rabbit aortic rings precontracted by AII	ChEMBL.	No reference
IC50 (binding)	= 2.2 nM	In vitro binding affinity to angiotensin II receptor, type 1 in rat adrenal cortex preparation	ChEMBL.	No reference
IC50 (binding)	= 2.2 nM	In vitro binding affinity to angiotensin II receptor, type 1 in rat adrenal cortex preparation	ChEMBL.	No reference
IC50 (binding)	= 2.2 nM	Antagonist activity at AT1 receptor isolated in Rattus norvegicus (rat) adrenal cortex	ChEMBL.	No reference
Inhibition (functional)	= 54.8 %	In vivo percent inhibition of AII induced increase in diastolic blood pressure in pithed rats at a dose of 3 mg/kg, i.d.	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: CHEMBL350046

Bibliographic References

No literature references available for this target.

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Detailed information for compound 275282