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