Detailed information for compound 439400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.015 | Formula: C27H32ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 4.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)NC(=O)C(c1ccccc1Cl)C1CCCC=C1)CCc1cccnc1
  • InChi: 1S/C27H32ClN3O2/c28-24-11-5-4-10-23(24)26(21-8-2-1-3-9-21)27(33)30-22-14-17-31(18-15-22)25(32)13-12-20-7-6-16-29-19-20/h2,4-8,10-11,16,19,21-22,26H,1,3,9,12-15,17-18H2,(H,30,33)
  • InChiKey: AUYZLYFQFBCESA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens complement component 3a receptor 1 Starlite/ChEMBL References

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 biogenic amine 5HT receptor 0.0008 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0008 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0008 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 0 0.5
Brugia malayi Melatonin receptor type 1A 0.0008 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0008 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0008 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi G protein-coupled receptor 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) G-protein coupled receptor 0.0008 0 0.5
Brugia malayi AKH receptor 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0008 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0008 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0008 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0008 0 0.5
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0008 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0008 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis serotonin receptor 0.0008 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni opsin-like receptor 0.0008 0 0.5
Echinococcus granulosus somatostatin receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Schistosoma mansoni amine GPCR 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0008 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0008 0 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0008 0 0.5
Brugia malayi neuropeptide F receptor 0.0008 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0008 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0008 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0008 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0008 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0008 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0008 0 0.5
Schistosoma mansoni myosin xvIII 0.0008 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0008 0 0.5
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0008 0 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0008 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0008 0 0.5
Echinococcus multilocularis sex peptide receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0008 0 0.5
Echinococcus granulosus hypothetical protein 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi Serotonin receptor 0.0008 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0008 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0008 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0008 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0008 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0008 0 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0008 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0008 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0008 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0008 0 0.5
Echinococcus granulosus sex peptide receptor 0.0008 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0008 0 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0008 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis serotonin receptor 0.0008 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0008 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0008 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0008 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0008 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0008 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) TYRA-2 protein 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0 0.5
Brugia malayi Serotonin receptor 0.0008 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0008 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Brugia malayi RE15519p 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0008 0 0.5
Brugia malayi sulfakinin receptor protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0008 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0008 0 0.5
Schistosoma mansoni opsin-like receptor 0.0008 0 0.5
Brugia malayi putative neuropeptide receptor 0.0008 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0008 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0008 0 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0008 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0008 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0008 0 0.5
Brugia malayi Dopamine receptor protein 1 0.0008 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0008 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0008 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi GnHR receptor homolog 0.0008 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0008 0 0.5
Schistosoma mansoni opsin-like receptor 0.0008 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Brugia malayi G-protein coupled receptor 0.0008 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus granulosus serotonin receptor 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) G-protein coupled receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0008 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0 0.5
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0008 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi neuropeptide F receptor 0.0008 0 0.5
Schistosoma mansoni adenoreceptor 0.0008 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0 0.5
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0008 0 0.5
Brugia malayi G-protein coupled receptor 0.0008 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0008 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni amine GPCR 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0008 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0008 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0008 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0008 0 0.5
Schistosoma mansoni amine GPCR 0.0008 0 0.5
Schistosoma mansoni amine GPCR 0.0008 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0008 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0008 0 0.5
Brugia malayi larval opioid receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0008 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0008 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0008 0 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0008 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0008 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0008 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0008 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0008 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0008 0 0.5
Mycobacterium ulcerans oxidase 0.0011 1 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0008 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Brugia malayi Dopamine receptor 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0 0.5
Schistosoma mansoni amine GPCR 0.0008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -5.7 Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells coexpressing aequorin ChEMBL. 17459702
Log IC50 (binding) = 5.7 Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells coexpressing aequorin ChEMBL. 17459702

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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