TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1078.24 | Formula: C52H71N9O14S
H donors: 11 H acceptors: 12 LogP: 2.15 Rotable bonds: 38
Rule of 5 violations (Lipinski): 4
SMILES: CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CN[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)OC(C)(C)C
InChi: 1S/C52H71N9O14S/c1-7-8-17-39(59-50(69)42(61-51(70)74-52(4,5)6)25-33-19-21-36(22-20-33)75-76(71,72)73)47(66)56-30-44(62)58-43(26-34-28-54-38-18-13-12-16-37(34)38)49(68)57-35(23-31(2)3)29-55-41(27-45(63)64)48(67)60-40(46(53)65)24-32-14-10-9-11-15-32/h9-16,18-22,28,31,35,39-43,54-55H,7-8,17,23-27,29-30H2,1-6H3,(H2,53,65)(H,56,66)(H,57,68)(H,58,62)(H,59,69)(H,60,67)(H,61,70)(H,63,64)(H,71,72,73)/t35-,39-,40-,41-,42-,43-/m0/s1
InChiKey: OZUSVSPHYKYLAS-KKNXFESQSA-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	cholecystokinin A receptor		References
Homo sapiens	cholecystokinin B receptor	Starlite/ChEMBL	References
Rattus norvegicus	Cholecystokinin receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	sulfakinin receptor protein	Get druggable targets OG5_132882	All targets in OG5_132882
Brugia malayi	hypothetical 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	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin receptor	444 aa	379 aa	24.8 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin receptor	444 aa	399 aa	23.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin receptor	444 aa	362 aa	28.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin receptor	444 aa	400 aa	21.0 %
Loa Loa (eye worm)	hypothetical protein	Cholecystokinin receptor	444 aa	380 aa	32.6 %
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin receptor	444 aa	363 aa	19.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin receptor	444 aa	364 aa	28.6 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin receptor	444 aa	362 aa	22.4 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin receptor	444 aa	396 aa	23.2 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin receptor	444 aa	366 aa	23.5 %
Schistosoma mansoni	amine GPCR	Cholecystokinin receptor	444 aa	412 aa	26.2 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin receptor	444 aa	396 aa	23.5 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin receptor	444 aa	383 aa	21.7 %
Echinococcus multilocularis	serotonin receptor	Cholecystokinin receptor	444 aa	468 aa	22.4 %
Onchocerca volvulus		Cholecystokinin receptor	444 aa	385 aa	28.6 %
Echinococcus granulosus	rhodopsin orphan GPCR	cholecystokinin A receptor	428 aa	373 aa	19.6 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin receptor	444 aa	374 aa	24.6 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin receptor	444 aa	395 aa	24.6 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin receptor	444 aa	380 aa	24.2 %
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin receptor	444 aa	363 aa	21.2 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin receptor	444 aa	403 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0659	0.5481	0.5481
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	cathepsin L-like precursor	0.0659	0.5481	0.5481
Echinococcus multilocularis	cathepsin L cysteine protease	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0659	0.5481	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0325	0.0851	0.0851
Echinococcus multilocularis	cysteine protease	0.0984	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0325	0.0851	0.0851
Brugia malayi	Cathepsin L-like precursor	0.0659	0.5481	0.5481
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0659	0.5481	0.3182
Toxoplasma gondii	cathepsin CPL	0.0984	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.0659	0.5481	0.5481
Loa Loa (eye worm)	ctsf protein	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Onchocerca volvulus		0.0984	1	1
Plasmodium vivax	vivapain-2	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Onchocerca volvulus		0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Loa Loa (eye worm)	cysteine protease	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0984	1	1
Entamoeba histolytica	cysteine protease, putative	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Echinococcus granulosus	cathepsin l1	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0659	0.5481	0.5432
Loa Loa (eye worm)	fibroinase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0507	0.3373	0.33
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0507	0.3373	0.3373
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0507	0.3373	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0507	0.3373	0.33
Onchocerca volvulus		0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Plasmodium vivax	unspecified product	0.0507	0.3373	0.2757
Trypanosoma cruzi	cysteine proteinase, putative	0.0507	0.3373	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.0507	0.3373	0.2757
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0984	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0984	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0325	0.0851	0.0851
Schistosoma mansoni	cathepsin F (C01 family)	0.0984	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0507	0.3373	0.2757
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0984	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0984	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Trypanosoma cruzi	cysteine protease, putative	0.0507	0.3373	0.2757
Plasmodium vivax	vivapain-1	0.0507	0.3373	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0659	0.5481	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0659	0.5481	0.5432
Plasmodium vivax	vivapain-3	0.0507	0.3373	0.2757
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Leishmania major	cysteine peptidase A (CPA)	0.0984	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0325	0.0851	0.0851
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Brugia malayi	Papain family cysteine protease containing protein	0.0507	0.3373	0.3373
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Echinococcus granulosus	cathepsin l1	0.0659	0.5481	0.3182
Plasmodium vivax	vivapain-2	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0984	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Echinococcus multilocularis	cysteine protease	0.0984	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0984	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.00000003 M	Inhibition of [125I]-BH-CCK-9 binding to Cholecystokinin receptor of rat pancreatic acini	ChEMBL.	2441054
IC50 (binding)	= 0.0000006 M	Inhibition of [125I]-BH-CCK-9 binding to Cholecystokinin receptor of guinea pig brain membranes	ChEMBL.	2441054

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: CHEMBL1159904

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 915047