TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1036.25 | Formula: C48H61N9O11S3
H donors: 9 H acceptors: 11 LogP: 2.19 Rotable bonds: 33
Rule of 5 violations (Lipinski): 4
SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)S(=O)(=O)O)NC(=O)C)CCSC
InChi: 1S/C48H61N9O11S3/c1-29(58)52-39(25-31-15-17-33(18-16-31)71(66,67)68)45(62)54-36(19-22-69-2)44(61)51-28-42(59)53-40(26-32-27-50-35-13-8-7-12-34(32)35)46(63)55-37(20-23-70-3)48(65)57-21-9-14-41(57)47(64)56-38(43(49)60)24-30-10-5-4-6-11-30/h4-8,10-13,15-18,27,36-41,50H,9,14,19-26,28H2,1-3H3,(H2,49,60)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,55,63)(H,56,64)(H,66,67,68)/t36-,37-,38-,39-,40-,41-/m0/s1
InChiKey: BSPMORCHLADYIU-SKGSPYGFSA-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
Bos taurus	Cholecystokinin B receptor	Starlite/ChEMBL	References
Rattus norvegicus	Cholecystokinin A receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882
Brugia malayi	sulfakinin receptor protein	Get druggable targets OG5_132882	All targets in OG5_132882
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin B receptor	454 aa	379 aa	22.2 %
Onchocerca volvulus		Cholecystokinin B receptor	454 aa	391 aa	27.9 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin B receptor	454 aa	381 aa	20.7 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	403 aa	24.1 %
Schistosoma mansoni	amine GPCR	Cholecystokinin B receptor	454 aa	444 aa	23.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin B receptor	454 aa	424 aa	25.0 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin B receptor	454 aa	380 aa	22.1 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin B receptor	454 aa	423 aa	22.2 %
Echinococcus multilocularis	serotonin receptor	Cholecystokinin A receptor	444 aa	468 aa	22.4 %
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin A receptor	444 aa	363 aa	19.6 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin A receptor	444 aa	395 aa	24.6 %
Loa Loa (eye worm)	hypothetical protein	Cholecystokinin B receptor	454 aa	377 aa	30.5 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin A receptor	444 aa	362 aa	22.4 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin B receptor	454 aa	377 aa	21.8 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin A receptor	444 aa	362 aa	28.2 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.5 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	444 aa	396 aa	23.2 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin A receptor	444 aa	366 aa	23.5 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin B receptor	454 aa	427 aa	21.5 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin A receptor	444 aa	383 aa	21.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	SRC-1	0.0039	0.1202	0.1202
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0142	0.5296	0.9408
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0074	0.2579	0.2475
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0142	0.5296	0.9408
Echinococcus granulosus	serine:threonine protein kinase N2	0.0074	0.2579	0.4581
Echinococcus granulosus	tyrosine protein kinase Blk	0.0035	0.105	0.1866
Loa Loa (eye worm)	TK protein kinase	0.0035	0.105	0.0925
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0035	0.105	0.1866
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0074	0.2579	0.2475
Plasmodium falciparum	glycogen synthase kinase 3	0.01	0.3613	0.6772
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0074	0.2579	0.4581
Schistosoma mansoni	tyrosine kinase	0.0039	0.1202	0.2135
Schistosoma mansoni	vav2	0.0012	0.0138	0.0246
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Echinococcus multilocularis	nervana 2	0.014	0.5196	0.9231
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.105	0.1866
Entamoeba histolytica	protein kinase 2, putative	0.0142	0.5296	0.6224
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0042	0.1302	0.2312
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0039	0.1202	0.2135
Echinococcus granulosus	serine/threonine protein kinase	0.0151	0.5629	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0039	0.1202	0.2135
Brugia malayi	sulfakinin receptor protein	0.0261	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Echinococcus multilocularis	nervana 2	0.014	0.5196	0.9231
Schistosoma mansoni	serine/threonine-protein kinase	0.0151	0.5629	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0035	0.105	0.1866
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0039	0.1202	0.2135
Entamoeba histolytica	protein kinase domain containing protein	0.01	0.3613	0.4215
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0071	0.2479	0.2861
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0039	0.1202	0.2135
Entamoeba histolytica	protein kinase, putative	0.0031	0.0895	0.097
Brugia malayi	Protein kinase domain containing protein	0.0222	0.8458	0.8458
Brugia malayi	intracellular kinase	0.01	0.3613	0.3613
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.01	0.3613	0.6418
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0031	0.0895	0.159
Echinococcus granulosus	Protein kinase C brain isozyme	0.0074	0.2579	0.4581
Trichomonas vaginalis	AGC family protein kinase	0.0074	0.2579	0.298
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0151	0.5629	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0151	0.5629	0.6622
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Giardia lamblia	Kinase, AGC PKA	0.0142	0.5296	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2579	0.2475
Echinococcus granulosus	NDR protein kinase	0.0074	0.2579	0.4581
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0142	0.5296	0.9399
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Brugia malayi	Hr1 repeat family protein	0.0074	0.2579	0.2579
Brugia malayi	Protein kinase domain containing protein	0.0074	0.2579	0.2579
Trichomonas vaginalis	AGC family protein kinase	0.0074	0.2579	0.298
Trypanosoma brucei	protein kinase, putative	0.01	0.3613	0.4215
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.01	0.3613	0.4389
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0039	0.1202	0.2135
Loa Loa (eye worm)	SRC-1	0.0039	0.1202	0.1078
Brugia malayi	Variant SH3 domain containing protein	0.0012	0.0138	0.0138
Schistosoma mansoni	tyrosine kinase	0.0039	0.1202	0.2135
Brugia malayi	protein-tyrosine kinase	0.0035	0.105	0.105
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0142	0.5296	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0222	0.8458	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0039	0.1202	0.2135
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0142	0.5296	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.014	0.5196	0.9231
Entamoeba histolytica	protein kinase, putative	0.0214	0.8125	0.9602
Echinococcus multilocularis	Glutaredoxin protein 5	0.014	0.5196	0.9231
Entamoeba histolytica	protein kinase, putative	0.0222	0.8458	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0074	0.2579	0.4581
Entamoeba histolytica	protein kinase, putative	0.01	0.3613	0.4215
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0074	0.2579	0.2475
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0035	0.105	0.1866
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0074	0.2579	0.2475
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0074	0.2579	0.4581
Echinococcus granulosus	nervana 2	0.014	0.5196	0.9231
Brugia malayi	p70 ribosomal S6 kinase beta	0.0214	0.8125	0.8125
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Entamoeba histolytica	protein kinase, putative	0.0222	0.8458	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.01	0.3613	0.6418
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Echinococcus multilocularis	protein kinase c iota type	0.0074	0.2579	0.4581
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.3613	0.4215
Echinococcus granulosus	protein kinase C gamma type	0.0074	0.2579	0.4581
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0074	0.2579	0.4581
Brugia malayi	Protein kinase domain containing protein	0.0074	0.2579	0.2579
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0074	0.2579	0.4581
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.3613	0.4215
Brugia malayi	protein kinase C II.	0.0074	0.2579	0.2579
Schistosoma mansoni	development and differentiation-enhancing factor ddef	0.0012	0.0134	0.0239
Echinococcus granulosus	serine threonine protein kinase nrc	0.0142	0.5296	0.9408
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0039	0.1202	0.2135
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Schistosoma mansoni	serine/threonine kinase	0.0074	0.2579	0.4581
Plasmodium vivax	glycogen synthase kinase 3, putative	0.01	0.3613	0.6772
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0039	0.1202	0.2135
Echinococcus granulosus	protein kinase c epsilon type	0.0074	0.2579	0.4581
Trichomonas vaginalis	AGC family protein kinase	0.0082	0.2912	0.3378
Entamoeba histolytica	protein kinase, putative	0.0074	0.2579	0.298
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0039	0.1202	0.2135
Echinococcus granulosus	protein kinase c iota type	0.0074	0.2579	0.4581
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0074	0.2579	0.4581
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0034	0.1007	0.1789
Echinococcus multilocularis	arf GAP with SH3 domain, ANK repeat and PH	0.0012	0.0134	0.0239
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0074	0.2579	0.4581
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.01	0.3613	1
Echinococcus multilocularis	protein kinase shaggy	0.01	0.3613	0.6418
Echinococcus multilocularis	protein kinase c epsilon type	0.0074	0.2579	0.4581
Echinococcus granulosus	nervana 2	0.014	0.5196	0.9231
Loa Loa (eye worm)	TK protein kinase	0.0031	0.0895	0.0768
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Echinococcus granulosus	Glutaredoxin protein 5	0.014	0.5196	0.9231
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Loa Loa (eye worm)	hypothetical protein	0.0261	1	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.01	0.3613	0.3524
Echinococcus granulosus	arf GAP with SH3 domain ANK repeat and PH	0.0012	0.0134	0.0239
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.01	0.3613	0.3524
Schistosoma mansoni	atypical protein kinase C	0.0074	0.2579	0.4581
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.01	0.3613	0.6418
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0222	0.8458	0.8437
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0151	0.5629	0.6622
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0214	0.8125	0.8099
Echinococcus multilocularis	serine threonine protein kinase	0.0074	0.2579	0.4581
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.2579	0.4581
Echinococcus granulosus	tyrosine protein kinase HCK	0.0031	0.0895	0.159
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0074	0.2579	0.4581
Entamoeba histolytica	hypothetical protein	0.0012	0.0134	0.0061
Entamoeba histolytica	protein kinase domain containing protein	0.01	0.3613	0.4215
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0034	0.1007	0.1789
Toxoplasma gondii	AGC kinase	0.0214	0.8125	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0074	0.2579	0.4581
Onchocerca volvulus		0.01	0.3613	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0039	0.1202	0.2135
Echinococcus granulosus	protein kinase shaggy	0.01	0.3613	0.6418
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0151	0.5629	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0151	0.5629	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0074	0.2579	0.2475
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.01	0.3613	0.6365
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.014	0.5196	0.9231
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0074	0.2579	0.2475
Trichomonas vaginalis	AGC family protein kinase	0.0074	0.2579	0.298
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0074	0.2579	0.4581
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0039	0.1202	0.2135
Trypanosoma cruzi	Protein kinase B	0.0151	0.5629	1
Echinococcus granulosus	tyrosine kinase	0.0035	0.105	0.1866
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.8458	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Control (functional)	= 12 ug kg-1	Suppression of food intake in rats when administered intraperitoneally	ChEMBL.	1433225
Control (functional)	= 27 ug kg-1	Suppression of food intake in rats when administered intraperitoneally	ChEMBL.	1433225
Control (functional)	= 75 ug kg-1	Ability of the compound to suppress the food intake in rats. Parentheses value is the dose of the compound administered intraperitoneally	ChEMBL.	1433225
ED50 (functional)	= 59 ug kg-1	Dose of the compound required to inhibit the food intake by 50% in rats at a dose of 320 ug/kg ip	ChEMBL.	1433225
IC50 (binding)	= 8.3 nM	Concentration inhibiting [3H]-propanoyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.	ChEMBL.	1433225
IC50 (binding)	= 8.3 nM	Concentration inhibiting [3H]-propanoyl-CCK-8 binding to cholecystokinin type A receptor of rat pancreatic membranes.	ChEMBL.	1433225
IC50 (binding)	= 3900 nM	Concentration inhibiting [3H]-propanoyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.	ChEMBL.	1433225
IC50 (binding)	= 3900 nM	Concentration inhibiting [3H]-propanoyl-CCK-8 binding to cholecystokinin type B receptor of bovine striatum.	ChEMBL.	1433225

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: CHEMBL407530

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 403709