Detailed information for compound 1744734

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 697.61 | Formula: C30H42Cl2N8O7
  • H donors: 8 H acceptors: 7 LogP: -1.59 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)O.CCN([C@@H](C(=O)N)Cc1ccc(c(c1)Cl)Cl)C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CCCN=C(N)N
  • InChi: 1S/C28H38Cl2N8O5.C2H4O2/c1-2-38(23(25(32)41)14-17-7-10-19(29)20(30)12-17)24(40)15-36-27(43)22(4-3-11-35-28(33)34)37-26(42)21(31)13-16-5-8-18(39)9-6-16;1-2(3)4/h5-10,12,21-23,39H,2-4,11,13-15,31H2,1H3,(H2,32,41)(H,36,43)(H,37,42)(H4,33,34,35);1H3,(H,3,4)/t21-,22+,23+;/m0./s1
  • InChiKey: VGRWIWXIDGODCB-SLQRLHQASA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus alpha 1A adrenergic receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi AKH receptor 0.0063 0.0614 0.8901
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis g protein coupled receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Onchocerca volvulus Neuropeptide F receptor homolog 0.0063 0.0614 1
Toxoplasma gondii PAN domain-containing protein 0.0315 0.4288 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus neuropeptides capa receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus granulosus g-protein coupled receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus g protein coupled receptor 0.0063 0.0614 0.0349
Brugia malayi Serotonin receptor 0.0063 0.0614 0.8901
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0063 0.0614 0.8901
Echinococcus granulosus neuropeptide receptor 0.0063 0.0614 0.0349
Brugia malayi G protein-coupled receptor 0.0063 0.0614 0.8901
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0063 0.0614 0.0349
Schistosoma mansoni microtubule-associated protein tau 0.0709 1 1
Onchocerca volvulus 0.0063 0.0614 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis G protein coupled receptor 139 0.0063 0.0614 0.0349
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0063 0.0614 0.8901
Brugia malayi Dopamine receptor protein 2 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) neuropeptide F receptor 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0063 0.0614 0.0349
Echinococcus granulosus neuropeptide receptor A26 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus neuropeptide FF receptor 2 0.0063 0.0614 0.0349
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptide receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis G-protein coupled receptor, putative 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Loa Loa (eye worm) G-protein coupled receptor 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus granulosus peptide allatostatin:somatostatin 0.0063 0.0614 0.0349
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0063 0.0614 0.8901
Echinococcus multilocularis serotonin receptor 0.0063 0.0614 0.0349
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus multilocularis g protein coupled receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0063 0.0614 0.0349
Echinococcus granulosus neuropeptides capa receptor 0.0063 0.0614 0.0349
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0063 0.0614 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptide Y receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus neuropeptide Y receptor 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus granulosus allatostatin A receptor 0.0063 0.0614 0.0349
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus multilocularis fmrfamide receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0063 0.0614 0.8901
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis fmrfamide receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0063 0.0614 0.0349
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0063 0.0614 0.0349
Brugia malayi follicle stimulating hormone receptor 0.0063 0.0614 0.8901
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.069 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi neuropeptide F receptor 0.0063 0.0614 0.8901
Echinococcus multilocularis somatostatin receptor 0.0063 0.0614 0.0349
Brugia malayi larval opioid receptor 0.0063 0.0614 0.8901
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0063 0.0614 0.0349
Brugia malayi putative neuropeptide receptor NPR1 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus sex peptide receptor 0.0063 0.0614 0.0349
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.069 0.0081
Echinococcus granulosus 7tm_1 domain containing protein 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Toxoplasma gondii PAN domain-containing protein 0.0315 0.4288 1
Echinococcus granulosus neuropeptide receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) TYRA-2 protein 0.0063 0.0614 0.8901
Brugia malayi GnHR receptor homolog 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptide Y receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.069 1
Echinococcus multilocularis neuropeptide receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus tm gpcr rhodopsin 0.0063 0.0614 0.0349
Brugia malayi RE15519p 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus g protein coupled receptor 0.0063 0.0614 0.0349
Echinococcus granulosus fmrfamide receptor 0.0063 0.0614 0.0349
Brugia malayi G-protein coupled receptor 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0063 0.0614 0.8901
Echinococcus multilocularis g protein coupled receptor 0.0063 0.0614 0.0349
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.069 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0063 0.0614 0.0349
Echinococcus granulosus neuropeptide s receptor 0.0063 0.0614 0.0349
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0063 0.0614 0.8901
Echinococcus multilocularis microtubule associated protein 2 0.0709 1 1
Brugia malayi G-protein coupled receptor 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi Serotonin receptor 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptide receptor A26 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.069 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptides capa receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus neuropeptide Y receptor 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus granulosus dro:myosuppressin receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0063 0.0614 0.0349
Brugia malayi ORL1-like opioid receptor 0.0063 0.0614 0.8901
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis orexin receptor type 2 0.0063 0.0614 0.0349
Echinococcus multilocularis sex peptide receptor 0.0063 0.0614 0.0349
Brugia malayi Dopamine receptor 0.0063 0.0614 0.8901
Onchocerca volvulus 0.0063 0.0614 1
Brugia malayi Melatonin receptor type 1A 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0063 0.0614 0.0349
Echinococcus granulosus orexin receptor type 2 0.0063 0.0614 0.0349
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0063 0.0614 0.8901
Echinococcus granulosus tm gpcr rhodopsin 0.0063 0.0614 0.0349
Echinococcus multilocularis rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Echinococcus granulosus somatostatin receptor 0.0063 0.0614 0.0349
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0063 0.0614 0.0349
Echinococcus granulosus biogenic amine 5HT receptor 0.0063 0.0614 0.0349
Echinococcus granulosus biogenic amine 5HT receptor 0.0063 0.0614 0.0349
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi neuropeptide F receptor 0.0063 0.0614 0.8901
Brugia malayi Dopamine receptor protein 1 0.0063 0.0614 0.8901
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.069 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.069 0.0426
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.069 0.0426
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus multilocularis neuropeptide s receptor 0.0063 0.0614 0.0349
Echinococcus granulosus rhodopsin orphan GPCR 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptides capa receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis neuropeptide FF receptor 2 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.069 0.5
Onchocerca volvulus 0.0063 0.0614 1
Onchocerca volvulus 0.0063 0.0614 1
Echinococcus multilocularis g-protein coupled receptor 0.0063 0.0614 0.0349
Echinococcus granulosus tm gpcr rhodopsin 0.0063 0.0614 0.0349
Echinococcus granulosus G protein coupled receptor 139 0.0063 0.0614 0.0349
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis serotonin receptor 0.0063 0.0614 0.0349
Echinococcus granulosus hypothetical protein 0.0063 0.0614 0.0349
Loa Loa (eye worm) melatonin receptor type 1A 0.0063 0.0614 0.8901
Brugia malayi putative neuropeptide receptor 0.0063 0.0614 0.8901
Brugia malayi hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus g protein coupled receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.069 1
Loa Loa (eye worm) G-protein coupled receptor 0.0063 0.0614 0.8901
Echinococcus granulosus 7TM GPCR rhodopsin 0.0063 0.0614 0.0349
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0063 0.0614 0.0349
Brugia malayi sulfakinin receptor protein 0.0063 0.0614 0.8901
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0063 0.0614 0.0349
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0063 0.0614 0.0349
Loa Loa (eye worm) neuropeptide F receptor 0.0063 0.0614 0.8901
Brugia malayi G protein-coupled receptor F59B2.13 0.0063 0.0614 0.8901
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus granulosus serotonin receptor 0.0063 0.0614 0.0349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0614 0.8901
Echinococcus multilocularis allatostatin A receptor 0.0063 0.0614 0.0349

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.008 mg kg-1 Antinociceptive activity of subcutaneously administered compound in acetic acid (AA) induced writhing mice ChEMBL. 2709377
ED50 (functional) = 1.79 mg kg-1 Antinociceptive activity of subcutaneously administered compound in phenyl-p-benzoquinone induced writhing mice ChEMBL. 2709377
ED50 (functional) = 29.2 mg kg-1 Antinociceptive activity of perorally administered compound in phenyl-p-benzoquinone induced writhing mice ChEMBL. 2709377
ED50 (functional) = 38.2 mg kg-1 Antinociceptive activity in the hot plate test (central activity) in rodents, when compound administered subcutaneously ChEMBL. 2709377

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

Bibliographic References

No literature references available for this target.

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