TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1146.12 | Formula: C59H66Cl2N10O10
H donors: 9 H acceptors: 9 LogP: 3.14 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: O=C(NCC(=O)NCC(=O)Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1)CCC(=O)NCC(=O)NCC(=O)Nc1cccc2c1[nH]c1c2C[C@@]2([C@]34[C@H]1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O
InChi: 1S/C59H66Cl2N10O10/c1-69(52(79)23-34-12-14-40(60)41(61)22-34)43(32-70-19-2-3-20-70)35-6-4-7-37(24-35)66-50(77)29-64-48(75)27-62-46(73)16-17-47(74)63-28-49(76)65-30-51(78)67-42-9-5-8-38-39-26-59(80)45-25-36-13-15-44(72)56-53(36)58(59,18-21-71(45)31-33-10-11-33)57(81-56)55(39)68-54(38)42/h4-9,12-15,22,24,33,43,45,57,68,72,80H,2-3,10-11,16-21,23,25-32H2,1H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,78)/t43-,45?,57+,58+,59-/m1/s1
InChiKey: IHXYEGBSVZDVIN-DMGMZNOCSA-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
Schistosoma mansoni	bromodomain containing protein	0.0063	0.0553	0.0961
Loa Loa (eye worm)	glutaminase 2	0.0272	0.3578	1
Brugia malayi	Bromodomain containing protein	0.0075	0.0721	0.2016
Loa Loa (eye worm)	hypothetical protein	0.007	0.066	0.144
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0169	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1727	0.457
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0194	0.0073
Onchocerca volvulus		0.0036	0.0169	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.3013	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0255	0.0254
Toxoplasma gondii	ABC1 family protein	0.0036	0.0169	0.5
Onchocerca volvulus		0.0036	0.0169	0.5
Schistosoma mansoni	glutaminase	0.0272	0.3578	0.8542
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0169	0.001
Brugia malayi	beta-lactamase	0.0036	0.0169	0.0472
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.0501	0.0348
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0169	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0169	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.2074	0.4774
Trichomonas vaginalis	glutaminase, putative	0.0272	0.3578	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0169	0.0472
Onchocerca volvulus		0.0036	0.0169	0.5
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0715	1	1
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0312	0.416	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0169	0.0472
Loa Loa (eye worm)	glutaminase	0.0272	0.3578	1
Brugia malayi	Cache domain containing protein	0.0144	0.1727	0.4826
Mycobacterium ulcerans	glutaminase	0.0272	0.3578	1
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0325	0.4353	0.4261
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0228	0.0173
Brugia malayi	glutaminase DH11.1	0.0272	0.3578	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0169	0.5
Brugia malayi	Bromodomain containing protein	0.0038	0.0193	0.0539
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0169	0.0472
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0169	0.001
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0169	0.5
Leishmania major	hypothetical protein, conserved	0.0036	0.0169	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.0501	0.0348
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0169	0.5
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0325	0.4353	0.4261
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0157	0.1919	0.4385
Schistosoma mansoni	serine-rich repeat protein	0.0168	0.2074	0.4774

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.19 nmol/mouse	Effective dose required for agonistic activity upon intrathecal administration in mouse (n=10) tail flick assay	ChEMBL.	15771416
ED50 Ratio (functional)	= 0.65	Ratio of effective dose of compound producing agonistic activity in presence and absenceof KDN21 upon intrathecal administration in mouse tail flick assay	ChEMBL.	15771416
ED50 Ratio (functional)	= 0.8	Ratio of effective dose of compound producing agonistic activity in presence and absenceof CTOP (5.9 pmol) upon intrathecal administration in mouse tail flick assay	ChEMBL.	15771416
ED50 Ratio (functional)	= 3	Ratio of effective dose of compound producing agonistic activity in presence and absenceof benzylidenenaltrexone (25 pmol) upon intrathecal administration in mouse tail flick assay	ChEMBL.	15771416
ED50 Ratio (functional)	= 25.9	Ratio of effective dose of compound producing agonistic activity in presence and absenceof naltriben (50 pmol) upon intrathecal administration in mouse tail flick assay	ChEMBL.	15771416
ED50 Ratio (functional)	= 39.3	Ratio of effective dose of compound producing agonistic activity in presence and absenceof norbinaltorphimine (2.5 pmol) upon intrathecal administration in mouse tail flick assay	ChEMBL.	15771416
Ki (binding)	= 0.008 nM	Inhibition of [3H]-deltorphin II binding to delta and kappa opioid receptors coexpressed in HEK 293 cells	ChEMBL.	15771416
Ki (binding)	= 0.06 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors coexpressed in HEK 293 cells	ChEMBL.	15771416
Ki (binding)	= 0.19 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors coexpressed in HEK 293 cells with 100 nM benzylidenenaltrexone	ChEMBL.	15771416
Ki (binding)	= 0.52 nM	Inhibition of [3H]-deltorphin II binding to delta and kappa opioid receptors expressed in HEK 293 cells	ChEMBL.	15771416
Ki (binding)	= 1.14 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors expressed in HEK 293 cells with 100 nM benzylidenenaltrexone	ChEMBL.	15771416
Ki (binding)	= 1.94 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors expressed in HEK 293 cells with 10 nM naltriben	ChEMBL.	15771416
Ki (binding)	= 2.34 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors coexpressed in HEK 293 cells with 10 nM naltriben	ChEMBL.	15771416
Ki (binding)	= 2.51 nM	Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors expressed in HEK 293 cells	ChEMBL.	15771416

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: 396806

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 406442