TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 880.908 | Formula: C43H51F3N8O9
H donors: 9 H acceptors: 8 LogP: 4.06 Rotable bonds: 29
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)CC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)[C@H](NC(=O)C(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-XILBPPKJSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
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
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
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0185	0.0038	0.5
Brugia malayi	hypothetical protein	0.0261	0.0096	0.8736
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
Loa Loa (eye worm)	cytochrome P450 family protein	0.0185	0.0038	0.3082
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0185	0.0038	1
Schistosoma mansoni	hypothetical protein	0.0143	0.0006	0.1654
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
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
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (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
Leishmania major	cytochrome p450-like protein	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0185	0.0038	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0185	0.0038	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0185	0.0038	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0185	0.0038	1
Onchocerca volvulus		0.0278	0.0109	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	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
Echinococcus multilocularis	enteropeptidase	0.0143	0.0006	0.1654
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
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
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 188A3 Cyp188A3	0.0185	0.0038	1
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
Echinococcus multilocularis	glycoprotein Antigen 5	0.0143	0.0006	0.1654
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
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
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0185	0.0038	0.5
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
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
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0185	0.0038	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0185	0.0038	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0185	0.0038	1
Brugia malayi	cytochrome P450	0.0185	0.0038	0.3082
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0185	0.0038	1
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Echinococcus multilocularis	Mastin	0.0143	0.0006	0.1654
Schistosoma mansoni	hypothetical protein	0.0185	0.0038	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0185	0.0038	1
Onchocerca volvulus		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
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Schistosoma mansoni	cercarial elastase (S01 family)	0.0143	0.0006	0.1654
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
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 136A2 Cyp136A2	0.0185	0.0038	1
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0185	0.0038	0.3082
Brugia malayi	PAN domain containing protein	0.0278	0.0109	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0185	0.0038	0.5
Loa Loa (eye worm)	cytochrome P450	0.0185	0.0038	0.3082
Onchocerca volvulus		0.0278	0.0109	1
Echinococcus multilocularis		0.0185	0.0038	1
Trypanosoma brucei	cytochrome P450, putative	0.0185	0.0038	0.5
Brugia malayi	Cytochrome P450 family protein	0.0185	0.0038	0.3082
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0185	0.0038	1
Loa Loa (eye worm)	CYP4Cod1	0.0185	0.0038	0.3082
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0185	0.0038	0.5
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium leprae	Conserved hypothetical protein	0.0185	0.0038	0.5
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, putative	0.0185	0.0038	0.5
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
Toxoplasma gondii	PAN domain-containing protein	0.4323	0.3182	0.3107
Schistosoma mansoni	aminopeptidase PILS (M01 family)	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
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0185	0.0038	1
Schistosoma mansoni	hypothetical protein	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0185	0.0038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0278	0.0109	1
Brugia malayi	PAN domain containing protein	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
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
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Onchocerca volvulus		0.0278	0.0109	1
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0185	0.0038	1
Onchocerca volvulus		0.0278	0.0109	1
Brugia malayi	sulfakinin receptor protein	0.0261	0.0096	0.8736
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0185	0.0038	0.5
Onchocerca volvulus		0.0278	0.0109	1
Onchocerca volvulus		0.0278	0.0109	1
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
Loa Loa (eye worm)	PAN domain-containing protein	0.0278	0.0109	1
Brugia malayi	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
Leishmania major	cytochrome p450-like protein	0.0185	0.0038	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0143	0.0006	0.1654
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	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

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: 256828

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 157971