Detailed information for compound 1769871

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.617 | Formula: C30H36N2O5
  • H donors: 1 H acceptors: 1 LogP: 4.97 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OC)CCN(C2Cc1ccc(c(c1)OC)OC)CC(=O)NCCc1ccccc1
  • InChi: 1S/C30H36N2O5/c1-34-26-11-10-22(17-27(26)35-2)16-25-24-19-29(37-4)28(36-3)18-23(24)13-15-32(25)20-30(33)31-14-12-21-8-6-5-7-9-21/h5-11,17-19,25H,12-16,20H2,1-4H3,(H,31,33)
  • InChiKey: YVHFWLYZVUCPFZ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0733 0.3744 1
Schistosoma mansoni retinoic acid receptor RXR 0.0046 0.0116 0.0116
Entamoeba histolytica hypothetical protein 0.0042 0.0093 0.5
Echinococcus multilocularis tumor protein p63 0.0329 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0048 0.0125 0.0125
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0046 0.0116 0.0116
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0064 0.0207 0.0207
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1917 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.064 0.064
Schistosoma mansoni hypothetical protein 0.0073 0.0258 0.0258
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0066 0.022 0.0139
Brugia malayi glutaminase DH11.1 0.032 0.1559 0.1559
Loa Loa (eye worm) glutaminase 2 0.032 0.1559 0.1559
Echinococcus multilocularis GPCR, family 2 0.0034 0.005 0.005
Mycobacterium tuberculosis Probable oxidoreductase 0.0144 0.0629 0.0468
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.0116 0.0116
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0093 0.0093
Mycobacterium tuberculosis Probable dehydrogenase 0.0129 0.0553 0.039
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0046 0.0116 0.0116
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0733 0.3744 1
Schistosoma mansoni thyroid hormone receptor 0.0046 0.0116 0.0116
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0129 0.0553 0.039
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.022
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0046 0.0116 0.0116
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0046 0.0116 0.0116
Schistosoma mansoni RAR-like nuclear receptor 0.0046 0.0116 0.0116
Loa Loa (eye worm) glutathione reductase 0.0057 0.017 0.017
Trichomonas vaginalis set domain proteins, putative 0.0524 0.264 1
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.005
Echinococcus granulosus tumor protein p63 0.0329 0.1611 0.1611
Schistosoma mansoni dihydrofolate reductase 0.1917 1 1
Schistosoma mansoni neuropeptide receptor 0.0128 0.0548 0.0548
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0046 0.0116 0.0116
Mycobacterium tuberculosis Probable reductase 0.0129 0.0553 0.039
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.0116 0.0116
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.005 0.005
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1917 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.0438 0.0438
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.0116 0.0116
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.064 0.064
Brugia malayi Steroid receptor seven-up type 2 0.0046 0.0116 0.0116
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.0116 0.0116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.064 0.064
Brugia malayi glutathione reductase 0.0057 0.017 0.017
Echinococcus granulosus neuropeptide receptor 0.0128 0.0548 0.0548
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.0438 0.0438
Entamoeba histolytica hypothetical protein 0.0042 0.0093 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0046 0.0116 0.0116
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0046 0.0116 0.0116
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.0116 0.0116
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0046 0.0116 0.0116
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.017 0.017
Brugia malayi photoreceptor-specific nuclear receptor 0.0046 0.0116 0.0116
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0046 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0066 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0034 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.005
Echinococcus multilocularis ecdysone induced protein 78C 0.0046 0.0116 0.0116
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0129 0.0553 0.039
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Echinococcus multilocularis dihydrofolate reductase 0.1917 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0093 0.0093
Schistosoma mansoni hypothetical protein 0.0042 0.0093 0.0093
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0046 0.0116 0.0116
Loa Loa (eye worm) transcription factor SMAD2 0.0232 0.1095 0.1095
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0046 0.0116 0.0116
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0144 0.0629 0.0081
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.022 0.022
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.0116 0.0116
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Onchocerca volvulus 0.0066 0.022 0.0412
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0144 0.0629 0.0468
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0846 0.4342 0.4342
Chlamydia trachomatis dihydrofolate reductase 0.1917 1 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0144 0.0629 0.0468
Brugia malayi steroid hormone receptor 0.0046 0.0116 0.0116
Brugia malayi Latrophilin receptor protein 2 0.0034 0.005 0.005
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0733 0.3744 1
Echinococcus granulosus GPCR family 2 0.0034 0.005 0.005
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.064 0.064
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.022
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0093 0.0093
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.005 0.005
Plasmodium vivax SET domain protein, putative 0.0066 0.022 0.0139
Loa Loa (eye worm) dihydrofolate reductase 0.1917 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0046 0.0116 0.0116
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0046 0.0116 0.0116
Echinococcus multilocularis neuropeptide receptor 0.0128 0.0548 0.0548
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.017 0.017
Echinococcus granulosus dihydrofolate reductase 0.1917 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.064 0.064
Onchocerca volvulus 0.0524 0.264 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0215 0.1005 0.1005
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0046 0.0116 0.0116
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0733 0.3744 1
Brugia malayi hypothetical protein 0.0042 0.0093 0.0093
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.064 0.064
Brugia malayi nuclear hormone receptor 0.0046 0.0116 0.0116
Loa Loa (eye worm) MH2 domain-containing protein 0.0232 0.1095 0.1095
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0046 0.0116 0.0116
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0046 0.0116 0.0116
Echinococcus granulosus ecdysone induced protein 78C 0.0046 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Echinococcus granulosus FTZ F1 alpha 0.0046 0.0116 0.0116
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0258 0.0258
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.022 0.022
Onchocerca volvulus 0.0048 0.0125 0.0038
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.0116 0.0116
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0215 0.1005 0.1005
Schistosoma mansoni nuclear hormone receptor 0.0046 0.0116 0.0116
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.005
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.0116 0.0116
Brugia malayi Thioredoxin reductase 0.0057 0.017 0.017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0288 0.1393 0.1393
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0733 0.3744 1
Entamoeba histolytica hypothetical protein 0.0042 0.0093 0.5
Loa Loa (eye worm) glutaminase 0.032 0.1559 0.1559
Schistosoma mansoni glutaminase 0.032 0.1559 0.1559
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0046 0.0116 0.0116
Brugia malayi Pre-SET motif family protein 0.0066 0.022 0.022
Brugia malayi Dihydrofolate reductase 0.1917 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0129 0.0553 0.039
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0046 0.0116 0.0116
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0733 0.3744 1
Loa Loa (eye worm) steroid hormone receptor 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.0116 0.0116
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0129 0.0553 0.039
Brugia malayi ecdysteroid receptor 0.0046 0.0116 0.0116
Brugia malayi nuclear receptor NHR-88 0.0046 0.0116 0.0116
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0046 0.0116 0.0116
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0461 0.2304 0.2304
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.064 0.064
Schistosoma mansoni steroid hormone receptor ad4bp 0.0046 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0046 0.0116 0.0116
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1917 1 1
Brugia malayi Pre-SET motif family protein 0.0461 0.2304 0.2304
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.0116 0.0116
Echinococcus multilocularis thyroid hormone receptor alpha 0.0046 0.0116 0.0116
Schistosoma mansoni coup transcription factor 0.0046 0.0116 0.0116
Entamoeba histolytica hypothetical protein 0.0042 0.0093 0.5
Brugia malayi MH2 domain containing protein 0.0232 0.1095 0.1095
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.064 0.064
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.005 0.005
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.0116 0.0116
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0046 0.0116 0.0116
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0046 0.0116 0.0116
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0066 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0073 0.0258 0.0258
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.022
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0046 0.0116 0.0116
Schistosoma mansoni thyroid hormone receptor 0.0046 0.0116 0.0116
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0046 0.0116 0.0116
Echinococcus multilocularis FTZ F1 alpha 0.0046 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0288 0.1393 0.1393
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0066 0.022 0.022
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0046 0.0116 0.0116
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.064 0.064
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0046 0.0116 0.0116

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) < 30 % Antagonist activity at OX2 receptor (unknown origin) expressed in RD-HGA16 cells assessed as inhibition orexin A-induced calcium mobilization at 10 uM by fluorescence assay ChEMBL. 23941044
Ke(app) (functional) = 3250 nM Antagonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells assessed as inhibition orexin A-induced calcium mobilization by fluorescence assay ChEMBL. 23941044

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

1 literature reference was collected for this gene.

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