Detailed information for compound 55994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.776 | Formula: C18H16ClNO5
  • H donors: 3 H acceptors: 4 LogP: 2.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCNCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC
  • InChi: 1S/C18H16ClNO5/c1-25-10-6-12-16(14(22)7-10)18(24)15-11(17(12)23)4-9(5-13(15)21)8-20-3-2-19/h4-7,20-22H,2-3,8H2,1H3
  • InChiKey: BGNARTDQUYGNII-UHFFFAOYSA-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
Schistosoma mansoni biogenic amine receptor 0.0292 1 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0292 1 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0292 1 1
Brugia malayi G protein-coupled receptor 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0292 1 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0292 1 0.5
Brugia malayi Dopamine receptor 0.0292 1 1
Schistosoma mansoni adenoreceptor 0.0292 1 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0292 1 0.5
Echinococcus multilocularis g protein coupled receptor 0.0292 1 0.5
Echinococcus granulosus orexin receptor type 2 0.0292 1 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0292 1 0.5
Brugia malayi sulfakinin receptor protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Echinococcus granulosus g-protein coupled receptor 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0292 1 0.5
Echinococcus multilocularis neuropeptide receptor 0.0292 1 0.5
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0292 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0292 1 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0292 1 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0292 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0292 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Brugia malayi hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni neuropeptide receptor 0.0292 1 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0292 1 1
Schistosoma mansoni hypothetical protein 0.0292 1 0.5
Brugia malayi putative neuropeptide receptor 0.0292 1 1
Schistosoma mansoni biogenic amine receptor 0.0292 1 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0292 1 0.5
Echinococcus multilocularis allatostatin A receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis g protein coupled receptor 0.0292 1 0.5
Echinococcus multilocularis fmrfamide receptor 0.0292 1 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0292 1 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0292 1 0.5
Echinococcus granulosus g protein coupled receptor 0.0292 1 0.5
Echinococcus multilocularis serotonin receptor 0.0292 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Brugia malayi Dopamine receptor protein 2 0.0292 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Brugia malayi RE15519p 0.0292 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.0292 1 1
Schistosoma mansoni neuropeptide receptor 0.0292 1 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus serotonin receptor 0.0292 1 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0292 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0292 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0292 1 0.5
Echinococcus granulosus neuropeptide s receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0292 1 0.5
Echinococcus multilocularis serotonin receptor 0.0292 1 0.5
Schistosoma mansoni amine GPCR 0.0292 1 0.5
Schistosoma mansoni amine GPCR 0.0292 1 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0292 1 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0292 1 0.5
Brugia malayi GnHR receptor homolog 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus fmrfamide receptor 0.0292 1 0.5
Schistosoma mansoni hypothetical protein 0.0292 1 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0292 1 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0292 1 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0292 1 0.5
Brugia malayi G-protein coupled receptor 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni opsin-like receptor 0.0292 1 0.5
Loa Loa (eye worm) TYRA-2 protein 0.0292 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0292 1 1
Schistosoma mansoni amine GPCR 0.0292 1 0.5
Echinococcus multilocularis orexin receptor type 2 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Echinococcus granulosus somatostatin receptor 0.0292 1 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0292 1 0.5
Brugia malayi neuropeptide F receptor 0.0292 1 1
Brugia malayi Serotonin receptor 0.0292 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni histamine h1 receptor 0.0292 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Brugia malayi AKH receptor 0.0292 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0292 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0292 1 0.5
Brugia malayi larval opioid receptor 0.0292 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0292 1 0.5
Echinococcus multilocularis sex peptide receptor 0.0292 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0292 1 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Echinococcus multilocularis g protein coupled receptor 0.0292 1 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0292 1 0.5
Schistosoma mansoni opsin-like receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0292 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni neuropeptide receptor 0.0292 1 0.5
Schistosoma mansoni hypothetical protein 0.0292 1 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0292 1 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0292 1 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0292 1 0.5
Schistosoma mansoni biogenic amine receptor 0.0292 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0292 1 0.5
Echinococcus granulosus g protein coupled receptor 0.0292 1 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0292 1 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0292 1 0.5
Brugia malayi Dopamine receptor protein 1 0.0292 1 1
Brugia malayi Serotonin receptor 0.0292 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0292 1 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0292 1 0.5
Echinococcus multilocularis neuropeptide receptor 0.0292 1 0.5
Echinococcus granulosus neuropeptide receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0292 1 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0292 1 0.5
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni hypothetical protein 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0292 1 1
Echinococcus granulosus allatostatin A receptor 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Schistosoma mansoni neuropeptide receptor 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Echinococcus multilocularis fmrfamide receptor 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0292 1 0.5
Echinococcus granulosus g protein coupled receptor 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0292 1 1
Schistosoma mansoni amine GPCR 0.0292 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0292 1 0.5
Brugia malayi ORL1-like opioid receptor 0.0292 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0292 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0292 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0292 1 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0292 1 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0292 1 0.5
Schistosoma mansoni amine GPCR 0.0292 1 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0292 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0292 1 0.5
Brugia malayi hypothetical protein 0.0292 1 1
Brugia malayi follicle stimulating hormone receptor 0.0292 1 1
Echinococcus granulosus neuropeptide receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0292 1 1
Brugia malayi G-protein coupled receptor 0.0292 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0292 1 0.5
Brugia malayi neuropeptide F receptor 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0292 1 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0292 1 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0292 1 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0292 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0292 1 0.5
Echinococcus granulosus sex peptide receptor 0.0292 1 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0292 1 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0292 1 0.5
Schistosoma mansoni myosin xvIII 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni opsin-like receptor 0.0292 1 0.5
Echinococcus granulosus hypothetical protein 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Brugia malayi hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.5028 0.5028
Echinococcus granulosus G protein coupled receptor 139 0.0292 1 0.5
Brugia malayi Melatonin receptor type 1A 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0292 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0292 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0292 1 1
Brugia malayi hypothetical protein 0.0292 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0292 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0292 1 0.5
Echinococcus multilocularis somatostatin receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.0292 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0292 1 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.0000092 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.0000092 M Inhibitory activity against human acute promyelocytic leukemia cells(HL-60) cell growth on 72 hr of exposure of the compound. ChEMBL. 2738893
ID50 (functional) = 0.000018 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.000018 M Inhibitory activity against murine L1210 leukemic cell growth ChEMBL. 2738893
ID50 (functional) = 0.00022 M Inhibitory activity against [3H]-TdR incorporation into DNA in HL-60 cells during the initial 30-min period . ChEMBL. 2738893
Ratio (functional) = 23.9 Ratio for human acute promyelocytic leukemia cells(HL-60) cell growth inhibition and [3H]-TdR incorporation into DNA in HL-60 cells ChEMBL. 2738893

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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