TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.579 | Formula: C28H33N3O4
H donors: 2 H acceptors: 3 LogP: 4.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)c1ccccc1)Cc1c[nH]c2c1cccc2
InChi: 1S/C28H33N3O4/c1-28(2,3)35-27(34)30-24(17-21-18-29-23-12-8-7-11-22(21)23)26(33)31-15-13-20(14-16-31)25(32)19-9-5-4-6-10-19/h4-12,18,20,24,29H,13-17H2,1-3H3,(H,30,34)/t24-/m0/s1
InChiKey: AKNTXIDUJIVJSN-DEOSSOPVSA-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 B receptor	Starlite/ChEMBL	No references
Cavia porcellus	Cholecystokinin A receptor	Starlite/ChEMBL	No 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
Loa Loa (eye worm)	hypothetical 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	rhodopsin-like orphan GPCR	Cholecystokinin A receptor	430 aa	378 aa	23.8 %
Echinococcus granulosus	biogenic amine 5HT receptor	Cholecystokinin A receptor	430 aa	428 aa	23.6 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	430 aa	405 aa	24.2 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	410 aa	25.4 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cholecystokinin A receptor	430 aa	356 aa	27.5 %
Echinococcus multilocularis	serotonin receptor	Cholecystokinin A receptor	430 aa	427 aa	23.7 %
Echinococcus granulosus	orexin receptor type 2	Cholecystokinin A receptor	430 aa	383 aa	23.2 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	397 aa	29.0 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	430 aa	382 aa	25.1 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	430 aa	415 aa	23.1 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Cholecystokinin A receptor	430 aa	383 aa	22.7 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Cholecystokinin A receptor	430 aa	375 aa	26.4 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Cholecystokinin A receptor	430 aa	381 aa	21.5 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Cholecystokinin A receptor	430 aa	363 aa	19.3 %
Schistosoma mansoni	amine GPCR	Cholecystokinin A receptor	430 aa	409 aa	24.7 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Cholecystokinin A receptor	430 aa	373 aa	28.4 %
Echinococcus multilocularis	orexin receptor type 2	Cholecystokinin A receptor	430 aa	381 aa	23.6 %
Echinococcus granulosus	g protein coupled receptor	Cholecystokinin A receptor	430 aa	398 aa	23.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Cholecystokinin A receptor	430 aa	373 aa	27.3 %
Onchocerca volvulus		Cholecystokinin A receptor	430 aa	377 aa	22.3 %
Echinococcus multilocularis	g protein coupled receptor	Cholecystokinin A receptor	430 aa	414 aa	23.4 %
Echinococcus granulosus	dro:myosuppressin receptor	Cholecystokinin A receptor	430 aa	369 aa	23.0 %
Echinococcus multilocularis	dro:myosuppressin receptor	Cholecystokinin A receptor	430 aa	369 aa	23.0 %
Echinococcus multilocularis	neuropeptides capa receptor	Cholecystokinin A receptor	430 aa	414 aa	19.8 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Cholecystokinin A receptor	430 aa	402 aa	26.1 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Cholecystokinin A receptor	430 aa	395 aa	24.8 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Cholecystokinin A receptor	430 aa	384 aa	21.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Cholecystokinin A receptor	430 aa	363 aa	24.5 %
Onchocerca volvulus	Forkhead box protein biniou homolog	Cholecystokinin A receptor	430 aa	353 aa	22.1 %
Schistosoma japonicum	FMRFamide receptor, putative	Cholecystokinin A receptor	430 aa	364 aa	22.8 %
Echinococcus granulosus	rhodopsin orphan GPCR	Cholecystokinin A receptor	430 aa	363 aa	19.6 %
Onchocerca volvulus	Phospholipase d-related homolog	Cholecystokinin A receptor	430 aa	359 aa	20.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0501	0.3438	0.3438
Brugia malayi	Latrophilin receptor protein 2	0.0052	0.0193	0.0193
Schistosoma mansoni	TRABID protein (C64 family)	0.0501	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0113	0.063	0.063
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0501	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1407	1	1
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3438	0.3438
Giardia lamblia	Ribonuclease	0.0025	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0052	0.0193	0.0193
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0501	0.3438	0.3438
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0165	0.1007	0.1007
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0501	0.3438	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.063	0.063
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1407	1	1
Schistosoma mansoni	zinc finger protein	0.0501	0.3438	0.3438
Trypanosoma cruzi	hypothetical protein, conserved	0.0501	0.3438	1
Giardia lamblia	Zinc finger domain	0.0025	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0354	0.0354
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0501	0.3438	1
Echinococcus multilocularis	GPCR, family 2	0.0052	0.0193	0.0193
Chlamydia trachomatis	SWIB complex protein	0.1407	1	0.5
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1407	1	1
Leishmania major	hypothetical protein, conserved	0.0501	0.3438	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1407	1	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0501	0.3438	0.3438
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0501	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Schistosoma mansoni	hypothetical protein	0.0052	0.0193	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0165	0.1007	0.1007
Onchocerca volvulus		0.1407	1	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0501	0.3438	0.3438
Loa Loa (eye worm)	brahma associated protein	0.1407	1	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0501	0.3438	1
Schistosoma mansoni	fusion	0.0501	0.3438	0.3438
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0052	0.0193	0.0193
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3438	0.3438
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Leishmania major	hypothetical protein, conserved	0.0501	0.3438	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1407	1	1
Schistosoma mansoni	hypothetical protein	0.0052	0.0193	0.0193
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0501	0.3438	0.3438
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0052	0.0193	0.0193
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0089	0.0089
Leishmania major	hypothetical protein, conserved	0.0501	0.3438	1
Schistosoma mansoni	RNA binding protein	0.0501	0.3438	0.3438
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1706	0.1706
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0501	0.3438	0.3438
Echinococcus multilocularis	ring and YY1 binding protein	0.0501	0.3438	0.3438
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0165	0.1007	0.1007
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0501	0.3438	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0501	0.3438	1
Brugia malayi	sulfakinin receptor protein	0.0261	0.1706	0.1706
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0052	0.0193	0.0193
Toxoplasma gondii	ran binding protein	0.0501	0.3438	0.3438
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1407	1	1
Giardia lamblia	Zinc finger domain	0.0025	0	0.5
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0501	0.3438	0.3438
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1407	1	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0501	0.3438	0.3438
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0501	0.3438	0.3438
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Brugia malayi	brahma associated protein 60 kDa	0.1407	1	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Schistosoma mansoni	hypothetical protein	0.1407	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0501	0.3438	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Brugia malayi	YY1-associated factor 2	0.0501	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3438	0.3438
Brugia malayi	Bromodomain containing protein	0.004	0.0107	0.0107
Onchocerca volvulus		0.0501	0.3438	0.3438
Trichomonas vaginalis	conserved hypothetical protein	0.1407	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1407	1	1
Schistosoma mansoni	hypothetical protein	0.1407	1	1
Schistosoma mansoni	hypothetical protein	0.0052	0.0193	0.0193
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0501	0.3438	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Leishmania major	hypothetical protein, conserved	0.0501	0.3438	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0501	0.3438	1
Schistosoma mansoni	brg-1 associated factor	0.1407	1	1
Plasmodium vivax	hypothetical protein, conserved	0.1407	1	1
Giardia lamblia	Kinase, NEK	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0193	0.0193
Entamoeba histolytica	SPRY domain protein	0.0025	0	0.5
Chlamydia trachomatis	DNA topoisomerase I	0.1407	1	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0052	0.0193	0.0193
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0501	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0045	0.014	0.014
Giardia lamblia	Kinase	0.0025	0	0.5
Schistosoma mansoni	bromodomain containing protein	0.0067	0.0298	0.0298
Leishmania major	hypothetical protein, conserved	0.0501	0.3438	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.1407	1	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Onchocerca volvulus		0.0501	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.1407	1	1
Schistosoma mansoni	hypothetical protein	0.0052	0.0193	0.0193
Brugia malayi	Bromodomain containing protein	0.0079	0.0387	0.0387
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0052	0.0193	0.0193
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0501	0.3438	1
Echinococcus granulosus	SWI:SNF matrix associated	0.1407	1	1
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.027	0.027
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1407	1	1
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0501	0.3438	1
Giardia lamblia	Kinase, NEK	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	E3 ubiquitin ligase for Rad6p required for the ubiquitination of histone H2B	0.0025	0	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0501	0.3438	1
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Giardia lamblia	Ser/Thr protein kinase	0.0025	0	0.5
Entamoeba histolytica	hypothetical protein	0.0025	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0501	0.3438	1
Brugia malayi	PHD-finger family protein	0.0026	0.0005	0.0005
Entamoeba histolytica	zinc finger domain containing protein	0.0025	0	0.5
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0501	0.3438	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0165	0.1007	0.1007
Onchocerca volvulus		0.0501	0.3438	0.3438
Brugia malayi	hypothetical protein	0.0261	0.1706	0.1706
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1407	1	1
Giardia lamblia	Hypothetical protein	0.0025	0	0.5
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0501	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.0501	0.3438	0.3438
Loa Loa (eye worm)	hypothetical protein	0.0501	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0108	0.0108
Echinococcus multilocularis	zinc finger protein Ran binding	0.0501	0.3438	0.3438
Echinococcus granulosus	GPCR family 2	0.0052	0.0193	0.0193
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0501	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.0113	0.063	0.063
Echinococcus multilocularis	SWI:SNF matrix associated	0.1407	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4500 nM	Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue	ChEMBL.	No reference
IC50 (binding)	= 4500 nM	Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue	ChEMBL.	No reference
IC50 (binding)	> 10000 nM	Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue	ChEMBL.	No reference
IC50 (binding)	> 10000 nM	Inhibitory activity towards binding of [125I]-Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue	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: CHEMBL319196

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 171726