TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 880.908 | Formula: C43H51F3N8O9
H donors: 9 H acceptors: 8 LogP: 4.24 Rotable bonds: 29
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)Nc1cccc(c1)C(F)(F)F
InChi: 1S/C43H51F3N8O9/c1-42(2,3)63-41(62)54-33(21-26-24-49-30-17-8-7-16-29(26)30)38(59)51-31(18-9-10-19-48-40(61)50-28-15-11-14-27(22-28)43(44,45)46)37(58)53-34(23-35(55)56)39(60)52-32(36(47)57)20-25-12-5-4-6-13-25/h4-8,11-17,22,24,31-34,49H,9-10,18-21,23H2,1-3H3,(H2,47,57)(H,51,59)(H,52,60)(H,53,58)(H,54,62)(H,55,56)(H2,48,50,61)/t31-,32-,33-,34-/m0/s1
InChiKey: UUOABMMWVXIMCN-CUPIEXAXSA-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
Cavia porcellus	Cholecystokinin A receptor	Starlite/ChEMBL	References
Homo sapiens	cholecystokinin B receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	PAN domain-containing protein	0.4323	0.3182	0.3107
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0185	0.0038	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0185	0.0038	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0143	0.0006	0.1654
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Echinococcus multilocularis	enteropeptidase	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0185	0.0038	1
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0185	0.0038	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0185	0.0038	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.0096	0.8736
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0185	0.0038	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0185	0.0038	1
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0185	0.0038	0.5
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0185	0.0038	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0185	0.0038	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0185	0.0038	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Leishmania major	cytochrome p450-like protein	0.0185	0.0038	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Onchocerca volvulus		0.0278	0.0109	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0185	0.0038	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0185	0.0038	0.3082
Mycobacterium leprae	putative cytochrome p450	0.0185	0.0038	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0185	0.0038	0.3082
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0185	0.0038	0.5
Schistosoma mansoni	hypothetical protein	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0185	0.0038	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Brugia malayi	hypothetical protein	0.0261	0.0096	0.8736
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0185	0.0038	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0185	0.0038	1
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0185	0.0038	1
Schistosoma mansoni	hypothetical protein	0.0185	0.0038	1
Onchocerca volvulus		0.0278	0.0109	1
Echinococcus multilocularis	Mastin	0.0143	0.0006	0.1654
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Trypanosoma cruzi	cytochrome P450, putative	0.0185	0.0038	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0185	0.0038	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0185	0.0038	1
Brugia malayi	cytochrome P450	0.0185	0.0038	0.3082
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0185	0.0038	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Echinococcus granulosus	cytochrome P450 2K1	0.0185	0.0038	1
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Schistosoma mansoni	cytochrome P450	0.0185	0.0038	1
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
Leishmania major	cytochrome p450-like protein	0.0185	0.0038	0.5
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0185	0.0038	1
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0185	0.0038	0.5
Schistosoma mansoni	hypothetical protein	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0185	0.0038	1
Toxoplasma gondii	PAN domain-containing protein	0.4323	0.3182	0.3107
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0143	0.0006	0.1654
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0185	0.0038	1
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium leprae	Conserved hypothetical protein	0.0185	0.0038	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Trypanosoma cruzi	cytochrome P450, putative	0.0185	0.0038	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0185	0.0038	0.3082
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0185	0.0038	0.5
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
Echinococcus multilocularis		0.0185	0.0038	1
Trypanosoma brucei	cytochrome P450, putative	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0185	0.0038	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0185	0.0038	0.5
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0185	0.0038	0.3082
Loa Loa (eye worm)	cytochrome P450	0.0185	0.0038	0.3082
Onchocerca volvulus		0.0278	0.0109	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Leishmania major	cytochrome p450-like protein	0.0185	0.0038	0.5
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0185	0.0038	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0185	0.0038	0.5
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Onchocerca volvulus		0.0278	0.0109	1
Onchocerca volvulus		0.0278	0.0109	1
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Onchocerca volvulus		0.0278	0.0109	1
Brugia malayi	sulfakinin receptor protein	0.0261	0.0096	0.8736
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0185	0.0038	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0185	0.0038	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0185	0.0038	0.5
Onchocerca volvulus		0.0278	0.0109	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0185	0.0038	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0185	0.0038	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 59 nM	Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]-BH-CCK-8 as radioligand	ChEMBL.	1716682
IC50 (binding)	= 3000 nM	Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]-BH-CCK-8 as radioligand	ChEMBL.	1716682
Selectivity (functional)	= 51	Selectivity ratio of IC50 measured in guinea pig cortex to that of IC50 for guinea pig pancreas	ChEMBL.	1716682

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: CHEMBL3142696

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 1854441