TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 673.843 | Formula: C32H43N5O7S2
H donors: 7 H acceptors: 7 LogP: 0.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 3
SMILES: O=C1CNC(=O)[C@@H](NC(=O)[C@H](Cc2c(C)cc(cc2C)O)N)C(C)(C)SSC([C@H](NC(=O)[C@H](N1)Cc1ccccc1)C(=O)O)(C)C
InChi: 1S/C32H43N5O7S2/c1-17-12-20(38)13-18(2)21(17)15-22(33)27(40)36-25-29(42)34-16-24(39)35-23(14-19-10-8-7-9-11-19)28(41)37-26(30(43)44)32(5,6)46-45-31(25,3)4/h7-13,22-23,25-26,38H,14-16,33H2,1-6H3,(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t22-,23+,25+,26+/m0/s1
InChiKey: APQOTCXUXCKVTP-BKJQLSFMSA-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
Rattus norvegicus	Mu opioid receptor	Starlite/ChEMBL	References
Rattus norvegicus	Delta opioid receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Delta opioid receptor	372 aa	353 aa	21.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Delta opioid receptor	372 aa	315 aa	28.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	349 aa	22.1 %
Brugia malayi	GnHR receptor homolog	Delta opioid receptor	372 aa	313 aa	18.5 %
Echinococcus multilocularis	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	28.5 %
Brugia malayi	ORL1-like opioid receptor	Delta opioid receptor	372 aa	300 aa	24.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Delta opioid receptor	372 aa	317 aa	23.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Delta opioid receptor	372 aa	320 aa	25.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	344 aa	22.1 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Mu opioid receptor	398 aa	323 aa	24.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Delta opioid receptor	372 aa	353 aa	29.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.2 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.5 %
Schistosoma japonicum	Rhodopsin, putative	Mu opioid receptor	398 aa	328 aa	23.2 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Mu opioid receptor	398 aa	334 aa	23.1 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Delta opioid receptor	372 aa	366 aa	22.7 %
Echinococcus granulosus	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	27.8 %
Onchocerca volvulus		Delta opioid receptor	372 aa	316 aa	26.9 %
Schistosoma mansoni	neuropeptide F-like receptor	Mu opioid receptor	398 aa	335 aa	20.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Mu opioid receptor	398 aa	397 aa	22.7 %
Onchocerca volvulus		Delta opioid receptor	372 aa	386 aa	22.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0102	0.0121	0.061
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0102	0.0121	0.0121
Echinococcus multilocularis	conserved hypothetical protein	0.0889	0.4123	0.6783
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Schistosoma mansoni	nuclear hormone receptor	0.0102	0.0121	0.0121
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0389	0.1583	0.2478
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0468	0.1983	1
Brugia malayi	nuclear receptor NHR-88	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0102	0.0121	0.061
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.0185	0.0933
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0102	0.0121	0.0121
Brugia malayi	ecdysteroid receptor	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0102	0.0121	0.061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0102	0.0121	0.061
Onchocerca volvulus	Protein ultraspiracle homolog	0.0102	0.0121	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.1261	0.6022	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0389	0.1583	0.2478
Loa Loa (eye worm)	hypothetical protein	0.0468	0.1983	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0102	0.0121	0.061
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0102	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Brugia malayi	Steroid receptor seven-up type 2	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0102	0.0121	0.061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor-like 1	0.0102	0.0121	0.061
Schistosoma mansoni	glucose-6-phosphatase	0.0894	0.4153	0.4153
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0102	0.0121	0.061
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.0185	0.0933
Schistosoma mansoni	RAR-like nuclear receptor	0.0102	0.0121	0.0121
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0102	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0102	0.0121	0.061
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0102	0.0121	0.0121
Schistosoma mansoni	thyroid hormone receptor	0.0102	0.0121	0.0121
Brugia malayi	nuclear hormone receptor	0.0102	0.0121	0.061
Brugia malayi	steroid hormone receptor	0.0102	0.0121	0.061
Schistosoma mansoni	thyroid hormone receptor	0.0102	0.0121	0.0121
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0102	0.0121	0.061
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0102	0.0121	0.061
Schistosoma mansoni	retinoic acid receptor RXR	0.0102	0.0121	0.0121
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0102	0.0121	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0102	0.0121	0.061
Onchocerca volvulus	Bile acid receptor homolog	0.0102	0.0121	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0102	0.0121	0.0121
Loa Loa (eye worm)	steroid hormone receptor	0.0102	0.0121	0.061
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1261	0.6022	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0102	0.0121	0.0121
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0102	0.0121	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0102	0.0121	0.061
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0102	0.0121	0.5
Schistosoma mansoni	coup transcription factor	0.0102	0.0121	0.0121
Echinococcus multilocularis	conserved hypothetical protein	0.0889	0.4123	0.6783
Brugia malayi	photoreceptor-specific nuclear receptor	0.0102	0.0121	0.061
Onchocerca volvulus		0.0102	0.0121	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.15 nM	In Vitro evaluation of the compound for the potency for inhibiting the contraction of the electrically stimulated isolated mouse vas deferens	ChEMBL.	1311764
EC50 (functional)	= 0.15 nM	In Vitro evaluation of the compound for the potency for inhibiting the contraction of the electrically stimulated isolated mouse vas deferens	ChEMBL.	1311764
ED50 (functional)	= 2.6 mg kg-1	In vivo antinociceptive activity of the compound in mice by using PBQ writing test after subcutaneous administration	ChEMBL.	1311764
ED50 (functional)	= 2.6 mg kg-1	In vivo antinociceptive activity of the compound in mice by using PBQ writing test after subcutaneous administration	ChEMBL.	1311764
ED50 (functional)	= 33 mg kg-1	In vivo antinociceptive activity of the compound in mice by using hot plate test after subcutaneous administration	ChEMBL.	1311764
ED50 (functional)	= 33 mg kg-1	In vivo antinociceptive activity of the compound in mice by using hot plate test after subcutaneous administration	ChEMBL.	1311764
ED50 (functional)	= 0.2 ug	In vivo antinociceptive activity of the compound in mice by using hot plate test after intracerebroventricular administration	ChEMBL.	1311764
ED50 (functional)	= 0.2 ug	In vivo antinociceptive activity of the compound in mice by using hot plate test after intracerebroventricular administration	ChEMBL.	1311764
Ki (binding)	= 1.8 nM	In Vitro evaluation of the compound for the binding affinity in homogenates of rat brain at Opioid receptor delta 1 by displacing [3H]- DSLET	ChEMBL.	1311764
Ki (binding)	= 1.8 nM	In Vitro evaluation of the compound for the binding affinity in homogenates of rat brain at Opioid receptor delta 1 by displacing [3H]- DSLET	ChEMBL.	1311764
Ki (binding)	= 58.3 nM	In Vitro evaluation of the compound for the binding affinity in homogenates of rat brain at opioid receptor mu by displacing [3H]- DAMGO	ChEMBL.	1311764
Ki (binding)	= 58.3 nM	In Vitro evaluation of the compound for the binding affinity in homogenates of rat brain at opioid receptor mu by displacing [3H]- DAMGO	ChEMBL.	1311764

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	1311764

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: CHEMBL159793

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 277084