TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.648 | Formula: C27H34N4O4S
H donors: 0 H acceptors: 3 LogP: 4.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c2c1C[C@H]1C[C@H](CN([C@@H]1C2)C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])SC
InChi: 1S/C27H34N4O4S/c1-28-17-19(14-18-15-22-23(16-24(18)28)26(36-3)9-8-25(22)35-2)27(32)30-12-10-29(11-13-30)20-4-6-21(7-5-20)31(33)34/h4-9,18-19,24H,10-17H2,1-3H3/t18-,19-,24-/m1/s1
InChiKey: BIYHEELAFNLFEL-KHCICDEESA-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	Somatostatin receptor 2	Starlite/ChEMBL	References
Rattus norvegicus	Somatostatin receptor 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Programmed cell death protein 5 homolog	Somatostatin receptor 2	369 aa	302 aa	22.2 %
Brugia malayi	GnHR receptor homolog	Somatostatin receptor 2	369 aa	349 aa	22.4 %
Echinococcus granulosus	neuropeptide receptor	Somatostatin receptor 2	369 aa	356 aa	27.0 %
Schistosoma japonicum	Rhodopsin, putative	Somatostatin receptor 2	369 aa	347 aa	25.1 %
Echinococcus granulosus	7tm_1 domain containing protein	Somatostatin receptor 2	369 aa	310 aa	20.0 %
Schistosoma mansoni	neuropeptide F-like receptor	Somatostatin receptor 2	369 aa	384 aa	22.1 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Somatostatin receptor 2	369 aa	350 aa	21.4 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	323 aa	23.2 %
Echinococcus granulosus	allatostatin A receptor	Somatostatin receptor 2	369 aa	336 aa	31.2 %
Schistosoma mansoni	adenoreceptor	Somatostatin receptor 2	369 aa	299 aa	25.1 %
Loa Loa (eye worm)	neuropeptide F receptor	Somatostatin receptor 2	369 aa	305 aa	24.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Somatostatin receptor 2	369 aa	327 aa	29.4 %
Loa Loa (eye worm)	hypothetical protein	Somatostatin receptor 2	369 aa	315 aa	23.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Somatostatin receptor 2	369 aa	375 aa	25.3 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Somatostatin receptor 2	369 aa	349 aa	24.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Somatostatin receptor 1	391 aa	343 aa	26.2 %
Echinococcus multilocularis	allatostatin A receptor	Somatostatin receptor 2	369 aa	336 aa	31.2 %
Echinococcus multilocularis	neuropeptide receptor	Somatostatin receptor 2	369 aa	318 aa	28.3 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	303 aa	23.4 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Somatostatin receptor 2	369 aa	300 aa	28.7 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	331 aa	23.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Somatostatin receptor 2	369 aa	323 aa	22.3 %
Brugia malayi	putative neuropeptide receptor NPR1	Somatostatin receptor 2	369 aa	313 aa	24.3 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	350 aa	24.9 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Somatostatin receptor 1	391 aa	388 aa	20.9 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	402 aa	24.1 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	369 aa	23.8 %
Brugia malayi	ORL1-like opioid receptor	Somatostatin receptor 2	369 aa	340 aa	23.5 %
Onchocerca volvulus	Phospholipase d-related homolog	Somatostatin receptor 1	391 aa	334 aa	21.3 %
Onchocerca volvulus		Somatostatin receptor 2	369 aa	299 aa	26.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Somatostatin receptor 2	369 aa	411 aa	19.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Somatostatin receptor 2	369 aa	349 aa	24.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	glycogen synthase kinase 3	0.0263	0.6931	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0162	0.0136
Schistosoma mansoni	atypical protein kinase C	0.0128	0.2995	0.2976
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0162	0.0136
Schistosoma mansoni	serine/threonine kinase	0.0101	0.22	0.218
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0101	0.22	0.218
Echinococcus granulosus	unc 13 munc13	0.0031	0.0143	0.0117
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.22	0.218
Echinococcus multilocularis	serine threonine protein kinase	0.023	0.5966	0.5955
Entamoeba histolytica	protein kinase, putative	0.0101	0.22	0.3148
Trypanosoma brucei	protein kinase, putative	0.0263	0.6931	1
Schistosoma mansoni	serine/threonine protein kinase	0.0257	0.676	0.6752
Entamoeba histolytica	protein kinase domain containing protein	0.0263	0.6931	1
Schistosoma mansoni	unc-13 (munc13)	0.0031	0.0143	0.0117
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0263	0.6931	0.6923
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.22	0.218
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0263	0.6931	0.6923
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.2832	0.4087
Trichomonas vaginalis	CMGC family protein kinase	0.0263	0.6931	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0263	0.6931	0.6923
Loa Loa (eye worm)	hypothetical protein	0.0125	0.2882	0.2863
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0123	0.2832	0.2813
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0271	0.7168	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0101	0.22	0.218
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Brugia malayi	Protein kinase domain containing protein	0.0101	0.22	0.3044
Echinococcus multilocularis	RNA directed DNA polymerase	0.0125	0.2882	0.2863
Echinococcus granulosus	protein kinase shaggy	0.0263	0.6931	0.6923
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0368	1	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0118	0.2697	0.3891
Brugia malayi	intracellular kinase	0.0263	0.6931	0.9668
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0263	0.6931	0.6923
Brugia malayi	protein kinase C II.	0.0132	0.3111	0.4319
Onchocerca volvulus		0.0031	0.0143	0.0168
Onchocerca volvulus		0.0263	0.6931	1
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0101	0.22	0.218
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0101	0.22	0.218
Entamoeba histolytica	protein kinase, putative	0.0263	0.6931	1
Schistosoma mansoni	serine/threonine protein kinase	0.0368	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0101	0.22	0.218
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0032	0.0162	0.0136
Echinococcus granulosus	NDR protein kinase	0.0101	0.22	0.218
Schistosoma mansoni	protein kinase C mu	0.0032	0.0162	0.0136
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.2832	0.4087
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3522	0.3505
Brugia malayi	Hr1 repeat family protein	0.0101	0.22	0.3044
Trichomonas vaginalis	CMGC family protein kinase	0.0263	0.6931	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0257	0.676	0.6752
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0031	0.0143	0.0117
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0263	0.6931	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3522	0.3505
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0271	0.7168	1
Echinococcus granulosus	protein kinase c epsilon type	0.0132	0.3111	0.3092
Entamoeba histolytica	protein kinase domain containing protein	0.0263	0.6931	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.4316	0.4301
Echinococcus multilocularis	protein kinase c iota type	0.0128	0.2995	0.2976
Schistosoma mansoni	serine/threonine protein kinase	0.0257	0.676	0.6752
Toxoplasma gondii	AGC kinase	0.0101	0.22	0.3148
Echinococcus granulosus	serine:threonine protein kinase N2	0.0101	0.22	0.218
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Echinococcus granulosus	RNA directed DNA polymerase	0.0125	0.2882	0.2863
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0101	0.22	0.218
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0125	0.2882	0.2863
Loa Loa (eye worm)	hypothetical protein	0.0248	0.649	0.6481
Entamoeba histolytica	protein kinase, putative	0.0101	0.22	0.3148
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0263	0.6931	1
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0031	0.0143	0.0117
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0101	0.22	0.218
Brugia malayi	Protein kinase domain containing protein	0.0101	0.22	0.3044
Brugia malayi	p70 ribosomal S6 kinase beta	0.0101	0.22	0.3044
Echinococcus multilocularis	protein kinase c epsilon type	0.0132	0.3111	0.3092
Echinococcus granulosus	Protein kinase C brain isozyme	0.0257	0.676	0.6752
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0101	0.22	0.218
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0162	0.019
Brugia malayi	C1-like domain containing protein	0.0032	0.0162	0.019
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0101	0.22	0.218
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0101	0.22	0.218
Schistosoma mansoni	serine/threonine protein kinase	0.0132	0.3111	0.3092
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0032	0.0162	0.0136
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.22	0.218
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Brugia malayi	Protein kinase c protein 2	0.016	0.3928	0.5463
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0263	0.6931	0.5
Giardia lamblia	Kinase, AGC AKT	0.0271	0.7168	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0132	0.3111	0.3092
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3676	0.3659
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0143	0.0117
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0032	0.0162	0.0136
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0101	0.22	0.218
Echinococcus multilocularis	unc 13 (munc13)	0.0031	0.0143	0.0117
Echinococcus granulosus	protein kinase c iota type	0.0128	0.2995	0.2976
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0133	0.3134	0.3115
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.2832	0.4087
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3522	0.3505
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0263	0.6931	0.6923
Brugia malayi	Protein kinase domain containing protein	0.0123	0.2832	0.3929
Trichomonas vaginalis	AGC family protein kinase	0.0101	0.22	0.3175
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0032	0.0162	0.019
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0368	1	1
Entamoeba histolytica	protein kinase, putative	0.0101	0.22	0.3148
Brugia malayi	protein kinase C3,putative	0.0032	0.0162	0.019
Echinococcus multilocularis	protein kinase shaggy	0.0263	0.6931	0.6923
Echinococcus granulosus	protein kinase C gamma type	0.023	0.5966	0.5955
Onchocerca volvulus		0.0146	0.3522	0.5063
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0032	0.0162	0.0136
Schistosoma mansoni	unc-13 (munc13)	0.0031	0.0143	0.0117
Entamoeba histolytica	protein kinase, putative	0.0101	0.22	0.3148
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0101	0.22	0.218
Schistosoma mansoni	protein kinase C	0.0031	0.0143	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 5	Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane	ChEMBL.	17507221
Kd (binding)	= 8.1	Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane	ChEMBL.	17507221
pKd (binding)	= 5	Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane	ChEMBL.	17507221
pKd (binding)	= 8.1	Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane	ChEMBL.	17507221

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: CHEMBL248717

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 458477