TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1232.37 | Formula: C58H72Cl2N12O8S3
H donors: 11 H acceptors: 9 LogP: 5.01 Rotable bonds: 22
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C[C@@H](C1CCCS1)C)C(=O)N[C@@H](C(=O)N)Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc(cc1)Cl)N)Cc1c[nH]c2c1cccc2
InChi: 1S/C58H72Cl2N12O8S3/c1-33(50-12-7-23-81-50)24-45-54(76)72-49(57(79)67-44(51(63)73)26-35-15-19-39(60)20-16-35)32-83-82-31-48(71-52(74)41(62)25-34-13-17-38(59)18-14-34)58(80)69-46(27-36-8-6-22-64-29-36)55(77)70-47(28-37-30-65-42-10-3-2-9-40(37)42)56(78)66-43(53(75)68-45)11-4-5-21-61/h2-3,6,8-10,13-20,22,29-30,33,41,43-50,65H,4-5,7,11-12,21,23-28,31-32,61-62H2,1H3,(H2,63,73)(H,66,78)(H,67,79)(H,68,75)(H,69,80)(H,70,77)(H,71,74)(H,72,76)/t33-,41+,43-,44+,45-,46-,47+,48+,49-,50?/m0/s1
InChiKey: XRKPJIVKYTXZGH-CIHBEKIGSA-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	somatostatin receptor 1	Starlite/ChEMBL	References
Homo sapiens	somatostatin receptor 2	Starlite/ChEMBL	References
Homo sapiens	somatostatin receptor 4	Starlite/ChEMBL	References
Homo sapiens	somatostatin receptor 3	Starlite/ChEMBL	References
Homo sapiens	somatostatin receptor 5	Starlite/ChEMBL	References
Rattus norvegicus	Somatostatin receptor	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
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Somatostatin receptor	363 aa	292 aa	27.4 %
Echinococcus multilocularis	g protein coupled receptor	Somatostatin receptor	363 aa	387 aa	21.2 %
Echinococcus multilocularis	allatostatin A receptor	Somatostatin receptor	363 aa	306 aa	31.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Somatostatin receptor	363 aa	300 aa	26.7 %
Onchocerca volvulus		Somatostatin receptor	363 aa	313 aa	24.0 %
Schistosoma mansoni	neuropeptide F-like receptor	Somatostatin receptor	363 aa	295 aa	24.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 1	391 aa	368 aa	21.5 %
Brugia malayi	GnHR receptor homolog	Somatostatin receptor	363 aa	352 aa	21.3 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 4	388 aa	372 aa	20.7 %
Onchocerca volvulus		Somatostatin receptor	363 aa	325 aa	23.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Somatostatin receptor	363 aa	330 aa	27.3 %
Onchocerca volvulus		Somatostatin receptor	363 aa	316 aa	21.5 %
Echinococcus multilocularis	neuropeptide receptor	Somatostatin receptor	363 aa	344 aa	28.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Somatostatin receptor	363 aa	314 aa	23.9 %
Onchocerca volvulus		Somatostatin receptor	363 aa	318 aa	25.2 %
Echinococcus granulosus	allatostatin A receptor	Somatostatin receptor	363 aa	301 aa	31.6 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 5	364 aa	392 aa	19.4 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Somatostatin receptor	363 aa	347 aa	22.5 %
Onchocerca volvulus	Phospholipase d-related homolog	Somatostatin receptor	363 aa	295 aa	21.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Somatostatin receptor	363 aa	330 aa	27.0 %
Onchocerca volvulus		Somatostatin receptor	363 aa	331 aa	25.1 %
Schistosoma mansoni	adenoreceptor	Somatostatin receptor	363 aa	306 aa	26.5 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 2	369 aa	411 aa	18.7 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Somatostatin receptor	363 aa	297 aa	27.9 %
Loa Loa (eye worm)	hypothetical protein	Somatostatin receptor	363 aa	291 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0123	0.0154	0.0151
Chlamydia trachomatis	dihydrofolate reductase	0.1844	0.2799	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0032	0.0034
Onchocerca volvulus		0.025	0.0349	0.0322
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0705	0.1048	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Echinococcus granulosus	tissue type plasminogen activator	0.0044	0.0032	0.003
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0705	0.1048	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Onchocerca volvulus		0.025	0.0349	0.0322
Echinococcus multilocularis	glycoprotein Antigen 5	0.0123	0.0154	0.0151
Trypanosoma brucei	mitotic cyclin 6	0.0042	0.0029	0.0274
Toxoplasma gondii	PAN domain-containing protein	0.3889	0.5941	1
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Toxoplasma gondii	microneme protein MIC17A	0.025	0.0349	0.0584
Schistosoma mansoni	hypothetical protein	0.0044	0.0032	0.003
Brugia malayi	Kringle domain containing protein	0.0044	0.0032	0.003
Leishmania major	hypothetical protein, conserved	0.0044	0.0032	0.0282
Schistosoma mansoni	hypothetical protein	0.0123	0.0154	0.0151
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1844	0.2799	0.5
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Schistosoma mansoni	voltage-gated potassium channel	0.0048	0.0039	0.0036
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.653	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.0027
Onchocerca volvulus		0.025	0.0349	0.0322
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.653	1	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.653	1	1
Onchocerca volvulus		0.025	0.0349	0.0322
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0705	0.1048	1
Brugia malayi	Protein kinase domain containing protein	0.0044	0.0032	0.003
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0123	0.0154	0.0151
Loa Loa (eye worm)	PAN domain-containing protein	0.025	0.0349	0.0347
Echinococcus granulosus	cyclin B	0.0042	0.0029	0.0026
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0044	0.0032	0.003
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Giardia lamblia	G2/mitotic-specific cyclin B	0.0042	0.0029	0.5
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1844	0.2799	0.5
Toxoplasma gondii	PAN domain-containing protein	0.3889	0.5941	1
Onchocerca volvulus		0.025	0.0349	0.0322
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0029	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0032	0.003
Toxoplasma gondii	1,3(4)-beta-glucanase	0.025	0.0349	0.0584
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0123	0.0154	0.0151
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0024	0.0021
Onchocerca volvulus		0.0123	0.0154	0.0126
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Onchocerca volvulus		0.0044	0.0032	0.0004
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0123	0.0154	0.0151
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0044	0.0032	0.003
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0705	0.1048	1
Trichomonas vaginalis	cyclin A, putative	0.0042	0.0029	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0029	1
Schistosoma mansoni	dihydrofolate reductase	0.1844	0.2799	0.2797
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0029	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Toxoplasma gondii	microneme protein MIC4	0.025	0.0349	0.0584
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0044	0.0032	0.003
Toxoplasma gondii	PAN domain-containing protein	0.025	0.0349	0.0584
Onchocerca volvulus		0.025	0.0349	0.0322
Loa Loa (eye worm)	PAN domain-containing protein	0.025	0.0349	0.0347
Toxoplasma gondii	subtilisin SUB12	0.025	0.0349	0.0584
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0044	0.0032	0.003
Toxoplasma gondii	hypothetical protein	0.025	0.0349	0.0584
Leishmania major	cyclin	0.0042	0.0029	0.0249
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0705	0.1048	1
Trichomonas vaginalis	cyclins, putative	0.0042	0.0029	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Toxoplasma gondii	PAN domain-containing protein	0.025	0.0349	0.0584
Echinococcus granulosus	dihydrofolate reductase	0.1844	0.2799	0.2797
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Brugia malayi	Trypsin family protein	0.0123	0.0154	0.0151
Schistosoma mansoni	cyclin B	0.0042	0.0029	0.0026
Toxoplasma gondii	PAN domain-containing protein	0.025	0.0349	0.0584
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Echinococcus multilocularis	tissue type plasminogen activator	0.0044	0.0032	0.003
Loa Loa (eye worm)	dihydrofolate reductase	0.1844	0.2799	0.2797
Toxoplasma gondii	PAN domain-containing protein	0.025	0.0349	0.0584
Schistosoma mansoni	hypothetical protein	0.0123	0.0154	0.0151
Brugia malayi	hypothetical protein	0.0123	0.0154	0.0151
Toxoplasma gondii	kringle domain-containing protein	0.0044	0.0032	0.005
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Schistosoma mansoni	voltage-gated potassium channel	0.0048	0.0039	0.0036
Brugia malayi	Trypsin family protein	0.0123	0.0154	0.0151
Onchocerca volvulus		0.025	0.0349	0.0322
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0025	0.0003	0.0001
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0123	0.0154	0.0151
Trichomonas vaginalis	cyclins, putative	0.0042	0.0029	1
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0029	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Echinococcus granulosus	glycoprotein Antigen 5	0.0123	0.0154	0.0151
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1844	0.2799	1
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Brugia malayi	Trypsin family protein	0.0123	0.0154	0.0151
Onchocerca volvulus		0.0123	0.0154	0.0126
Echinococcus granulosus	Mastin	0.0123	0.0154	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Loa Loa (eye worm)	PAN domain-containing protein	0.025	0.0349	0.0347
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0705	0.1048	0.1761
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0103	0.0123	0.0121
Loa Loa (eye worm)	trypsin family protein	0.0123	0.0154	0.0152
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.653	1	1
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Echinococcus multilocularis	Mastin	0.0123	0.0154	0.0151
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Schistosoma mansoni	serine/threonine protein kinase	0.653	1	1
Onchocerca volvulus		0.0123	0.0154	0.0126
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0154	0.0151
Onchocerca volvulus		0.0123	0.0154	0.0126
Onchocerca volvulus		0.025	0.0349	0.0322
Brugia malayi	Trypsin-like protease protein 5	0.0123	0.0154	0.0151
Echinococcus multilocularis	dihydrofolate reductase	0.1844	0.2799	0.2797
Echinococcus multilocularis	enteropeptidase	0.0123	0.0154	0.0151
Trichomonas vaginalis	cyclins, putative	0.0042	0.0029	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Echinococcus multilocularis	transmembrane protease serine 3	0.0123	0.0154	0.0151
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0042	0.0029	0.0026
Onchocerca volvulus		0.0123	0.0154	0.0126
Echinococcus granulosus	enteropeptidase	0.0123	0.0154	0.0151
Entamoeba histolytica	cyclin, putative	0.0042	0.0029	0.5
Echinococcus granulosus	transmembrane protease serine 3	0.0123	0.0154	0.0151
Onchocerca volvulus		0.025	0.0349	0.0322
Toxoplasma gondii	PAN/Apple domain-containing protein	0.025	0.0349	0.0584
Loa Loa (eye worm)	hypothetical protein	0.025	0.0349	0.0347
Onchocerca volvulus		0.025	0.0349	0.0322
Loa Loa (eye worm)	TK/ROR protein kinase	0.0044	0.0032	0.003
Brugia malayi	Dihydrofolate reductase	0.1844	0.2799	0.2797
Loa Loa (eye worm)	PAN domain-containing protein	0.025	0.0349	0.0347
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0042	0.0029	0.0249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Toxoplasma gondii	microneme protein MIC17C	0.025	0.0349	0.0584
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.0028	0.9639
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.0028	0.9639
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0042	0.0029	0.0026
Toxoplasma gondii	microneme protein, putative	0.025	0.0349	0.0584
Trichomonas vaginalis	cyclins, putative	0.0042	0.0029	1
Echinococcus multilocularis	cyclin B	0.0042	0.0029	0.0026
Schistosoma mansoni	cercarial elastase (S01 family)	0.0123	0.0154	0.0151
Toxoplasma gondii	microneme protein MIC17B	0.025	0.0349	0.0584
Brugia malayi	Trypsin family protein	0.0123	0.0154	0.0151
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.653	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0154	0.0152
Onchocerca volvulus		0.0123	0.0154	0.0126
Loa Loa (eye worm)	PAN domain-containing protein	0.025	0.0349	0.0347
Brugia malayi	PAN domain containing protein	0.025	0.0349	0.0347
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.653	1	1
Toxoplasma gondii	hypothetical protein	0.025	0.0349	0.0584
Brugia malayi	dihydrofolate reductase family protein	0.1844	0.2799	0.2797
Plasmodium falciparum	cysteine repeat modular protein 1	0.0044	0.0032	0.0282
Onchocerca volvulus		0.025	0.0349	0.0322

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 71 nM	Antagonism of in vitro SRIF inhibition of GH release in rat in vitro pituitary cell assay	ChEMBL.	10354394
Ki (binding)	= 56 nM	The compound was tested for binding affinity against human Somatostatin receptor type 2	ChEMBL.	10354394
Ki (binding)	= 153 nM	The compound was tested for binding affinity against human Somatostatin receptor type 5	ChEMBL.	10354394
Ki (binding)	> 1000 nM	The compound was tested for binding affinity against human Somatostatin receptor type 1	ChEMBL.	10354394
Ki (binding)	= 1190 nM	The compound was tested for binding affinity against human Somatostatin receptor type 3	ChEMBL.	10354394
Ki (binding)	= 2880 nM	The compound was tested for binding affinity against human Somatostatin receptor type 4	ChEMBL.	10354394

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: CHEMBL2372956

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 1746804