TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 695.888 | Formula: C38H57N5O7
H donors: 6 H acceptors: 7 LogP: 3.89 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCN([C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1)Cc1ccc(cc1)O)CCCCC
InChi: 1S/C38H57N5O7/c1-5-7-12-20-43(21-13-8-6-2)33(24-29-16-18-30(44)19-17-29)37(48)40-25-34(45)39-26-35(46)41-31(23-28-14-10-9-11-15-28)36(47)42-32(38(49)50)22-27(3)4/h9-11,14-19,27,31-33,44H,5-8,12-13,20-26H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,49,50)/t31-,32-,33-/m0/s1
InChiKey: NKKYOEUZFKRBCG-ZDCRTTOTSA-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)	hypothetical protein	0.0161	0.0992	0.0974
Mycobacterium tuberculosis	S-nitrosomycothiol reductase MscR	0.0153	0.0929	0.0865
Leishmania major	NADP-dependent alcohol dehydrogenase, putative	0.0153	0.0929	1
Trypanosoma cruzi	quinone oxidoreductase, putative	0.0056	0.007	0.055
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0153	0.0929	0.0929
Loa Loa (eye worm)	carboxylesterase	0.0075	0.0242	0.0222
Brugia malayi	jmjC domain containing protein	0.0058	0.0088	0.0088
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0153	0.0929	0.0865
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0929	0.0911
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0088	0.0663
Trypanosoma brucei	oxidoreductase, putative	0.0153	0.0929	1
Trypanosoma brucei	Trans-2-enoyl-ACP reductase 2, putative	0.0098	0.0438	0.4594
Mycobacterium ulcerans	polyketide synthase	0.0153	0.0929	0.0865
Leishmania major	zinc binding dehydrogenase-like protein	0.0153	0.0929	1
Echinococcus granulosus	synaptic vesicle membrane protein VAT 1	0.0056	0.007	0.0487
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.1184	1	1
Leishmania major	oxidoreductase-like protein	0.0153	0.0929	1
Schistosoma mansoni	hypothetical protein	0.0167	0.1047	0.1047
Mycobacterium ulcerans	zinc-type alcohol dehydrogenase AdhD	0.1184	1	1
Brugia malayi	jmjC domain containing protein	0.0058	0.0088	0.0088
Mycobacterium tuberculosis	Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin)	0.0153	0.0929	0.0865
Onchocerca volvulus		0.0153	0.0929	0.0514
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1	0.103	0.865	0.864
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0088	0.0088
Mycobacterium ulcerans	quinone oxidoreductase	0.0153	0.0929	0.0865
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0088	0.0088
Mycobacterium tuberculosis	Possible dehydrogenase	0.0153	0.0929	0.0865
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase AdhC	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Probable NADP-dependent alcohol dehydrogenase AdhC	0.0153	0.0929	0.0865
Brugia malayi	MAP kinase sur-1	0.005	0.002	0.002
Toxoplasma gondii	type I fatty acid synthase, putative	0.0153	0.0929	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0438	0.0418
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0088	0.0663
Loa Loa (eye worm)	acyl carrier protein	0.0098	0.0438	0.0418
Mycobacterium leprae	Probable S-nitrosomycothiol reductase MscR	0.1184	1	1
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.002	0.5
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0056	0.007	0.007
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0098	0.0438	0.0438
Trypanosoma cruzi	oxidoreductase, putative	0.0153	0.0929	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0088	0.0068
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD-dependent AdhB	0.1184	1	1
Echinococcus granulosus	geminin	0.0167	0.1047	1
Onchocerca volvulus	Putative alcohol dehydrogenase	0.1184	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0153	0.0929	0.0865
Trypanosoma cruzi	oxidoreductase, putative	0.0098	0.0438	0.4594
Brugia malayi	hypoxia-induced factor 1	0.0148	0.0883	0.0883
Leishmania major	quinone oxidoreductase, putative	0.0153	0.0929	1
Toxoplasma gondii	type I fatty acid synthase	0.0056	0.007	0.005
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0153	0.0929	1
Trypanosoma cruzi	quinone oxidoreductase, putative	0.0056	0.007	0.055
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0153	0.0929	1
Echinococcus multilocularis	acetylcholinesterase	0.0075	0.0242	0.2159
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0153	0.0929	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0242	0.0222
Mycobacterium tuberculosis	Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.103	0.865	0.864
Mycobacterium ulcerans	oxidoreductase	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0153	0.0929	0.0865
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.0153	0.0929	0.5
Brugia malayi	Carboxylesterase family protein	0.0075	0.0242	0.0242
Leishmania major	zinc-binding dehydrogenase-like protein	0.0098	0.0438	0.4594
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase AdhE2	0.1184	1	1
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0153	0.0929	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0153	0.0929	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0929	0.0911
Echinococcus multilocularis	carboxylesterase 5A	0.0075	0.0242	0.2159
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0153	0.0929	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.002	0.002
Brugia malayi	Carboxylesterase family protein	0.0075	0.0242	0.0242
Loa Loa (eye worm)	alcohol dehydrogenase class III	0.1184	1	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0153	0.0929	0.0929
Mycobacterium tuberculosis	Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin)	0.0153	0.0929	0.0865
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase	0.1184	1	1
Echinococcus multilocularis	mitochondrial trans 2 enoyl coenzyme A reductase	0.0153	0.0929	0.8854
Wolbachia endosymbiont of Brugia malayi	NADPH:quinone reductase	0.0153	0.0929	0.5
Mycobacterium ulcerans	NADPH quinone oxidoreductase FadB4	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Possible oxidoreductase FadB5	0.0153	0.0929	0.0865
Schistosoma mansoni	quinone oxidoreductase	0.0056	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0929	0.0911
Loa Loa (eye worm)	acetylcholinesterase 1	0.0075	0.0242	0.0222
Leishmania major	quinone oxidoreductase-like protein,alcohol dehydrogenase, zinc-containing-like protein	0.0056	0.007	0.055
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.1184	1	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0153	0.0929	0.0865
Trypanosoma cruzi	oxidoreductase, putative	0.0153	0.0929	1
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0153	0.0929	1
Mycobacterium ulcerans	dehydrogenase	0.0153	0.0929	0.0865
Trypanosoma brucei	oxidoreductase, putative	0.0153	0.0929	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Probable alcohol dehydrogenase Adh	0.0153	0.0929	0.0865
Mycobacterium ulcerans	short-chain dehydrogenase	0.0153	0.0929	0.0865
Trypanosoma cruzi	oxidoreductase, putative	0.0056	0.007	0.055
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0153	0.0929	0.0865
Loa Loa (eye worm)	oxidoreductase	0.0056	0.007	0.005
Leishmania major	nuclear receptor binding factor-like protein	0.0098	0.0438	0.4594
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0153	0.0929	0.0865
Leishmania major	d-xylulose reductase, putative	0.0153	0.0929	1
Schistosoma mansoni	zinc binding dehydrogenase	0.0153	0.0929	0.0929
Echinococcus multilocularis	acetylcholinesterase	0.0075	0.0242	0.2159
Leishmania major	hypothetical protein, conserved	0.0056	0.007	0.055
Echinococcus granulosus	carboxylesterase 5A	0.0075	0.0242	0.2159
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase	0.0153	0.0929	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0075	0.0242	0.0242
Leishmania major	oxidoreductase, putative	0.0153	0.0929	1
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0153	0.0929	1
Mycobacterium ulcerans	oxidoreductase FadB5	0.0153	0.0929	0.0865
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0088	0.0663
Schistosoma mansoni	hypothetical protein	0.0167	0.1047	0.1047
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.1184	1	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0148	0.0883	0.0865
Mycobacterium ulcerans	NADP-dependent oxidoreductase	0.0098	0.0438	0.037
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase Adh	0.0153	0.0929	0.0865
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0088	0.0663
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.007	0.055
Echinococcus granulosus	acetylcholinesterase	0.0075	0.0242	0.2159
Mycobacterium ulcerans	quinone reductase Qor	0.0153	0.0929	0.0865
Trypanosoma brucei	Trans-2-enoyl-ACP reductase 1, putative	0.0056	0.007	0.055
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0153	0.0929	0.0865
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0098	0.0438	0.0438
Brugia malayi	hypothetical protein	0.0161	0.0992	0.0992
Echinococcus granulosus	acetylcholinesterase	0.0075	0.0242	0.2159
Mycobacterium tuberculosis	Probable alcohol dehydrogenase AdhA	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0153	0.0929	0.0865
Mycobacterium tuberculosis	Possible dehydrogenase	0.0153	0.0929	0.0865
Echinococcus multilocularis	geminin	0.0167	0.1047	1
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0088	0.0088
Mycobacterium ulcerans	quinone oxidoreductase	0.0153	0.0929	0.0865
Toxoplasma gondii	quinone oxidoreductase, putative	0.0153	0.0929	0.0911
Echinococcus granulosus	mitochondrial trans 2 enoyl coenzyme A reductase	0.0153	0.0929	0.8854
Mycobacterium tuberculosis	Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein)	0.0153	0.0929	0.0865
Leishmania major	hypothetical protein, conserved	0.0056	0.007	0.055
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0153	0.0929	0.0865
Mycobacterium ulcerans	oxidoreductase	0.0098	0.0438	0.037
Schistosoma mansoni	alcohol dehydrogenase	0.1184	1	1
Echinococcus multilocularis	synaptic vesicle membrane protein VAT 1	0.0056	0.007	0.0487
Mycobacterium ulcerans	Zn-dependent alcohol dehydrogenase, AdhX	0.0153	0.0929	0.0865
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.0153	0.0929	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0242	0.0222
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0153	0.0929	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 ratio (functional)	= 0.6	Antagonist activity against Opioid receptor kappa 1 using ethylketazocine (EK) as agonist in guinea pig ileum measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 0.8	Antagonist activity against Opioid receptor mu 1 using morphine as agaonist in mouse vas deferens measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 1.3	Antagonist activity against Opioid receptor mu 1 using morphine agonist in guinea pig ileum measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 3.3	Antagonist activity against Opioid receptor delta 1 using [D-Ala2, D-Leu5] enkephalin (DADLE) as agonist in mouse vas deferens measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 0.6	Antagonist activity against Opioid receptor kappa 1 using ethylketazocine (EK) as agonist in guinea pig ileum measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 0.8	Antagonist activity against Opioid receptor mu 1 using morphine as agaonist in mouse vas deferens measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 1.3	Antagonist activity against Opioid receptor mu 1 using morphine agonist in guinea pig ileum measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
IC50 ratio (functional)	= 3.3	Antagonist activity against Opioid receptor delta 1 using [D-Ala2, D-Leu5] enkephalin (DADLE) as agonist in mouse vas deferens measured as IC50 of agonist in presence of test compound/ agonist in absence of test compound	ChEMBL.	3037078
Inhibition (functional)	= 15.9 %	Agonistic activity was measured on the electrically stimulated longitudinal muscle of the guinea pig ileum (GPI) at 1 uM concentration	ChEMBL.	3037078
Inhibition (functional)	= 20.4 %	Agonistic activity was measured on the electrically stimulated longitudinal muscle of the mouse vas deferens (MVD) at 1 uM concentration	ChEMBL.	3037078
Inhibition (functional)	= 20.4 %	Agonistic activity was measured on the electrically stimulated longitudinal muscle of the mouse vas deferens (MVD) at 1 uM concentration	ChEMBL.	3037078

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: CHEMBL15249

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 15081