Detailed information for compound 1818007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.631 | Formula: C30H37N3O6
  • H donors: 2 H acceptors: 2 LogP: 4.44 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC)cc(cc1c1ccc(c(c1)OC)C(=O)C)NC(=O)Nc1ccc(cc1C)OCCCN(C)C
  • InChi: 1S/C30H37N3O6/c1-19-15-23(39-14-8-13-33(3)4)10-12-26(19)32-30(35)31-22-17-25(29(38-7)28(18-22)37-6)21-9-11-24(20(2)34)27(16-21)36-5/h9-12,15-18H,8,13-14H2,1-7H3,(H2,31,32,35)
  • InChiKey: OTKNPSVTBSVAHV-UHFFFAOYSA-N  


Substructure search Similarity search

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 kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
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 steroid hormone receptor ad4bp 0.0273 1 1
Brugia malayi Nuclear hormone receptor E75 0.0129 0.4491 0.4491
Schistosoma mansoni retinoic acid receptor RXR 0.0273 1 1
Schistosoma mansoni nephrin 0.0014 0.0109 0.0109
Echinococcus granulosus thyroid hormone receptor alpha 0.0129 0.4491 0.4491
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0273 1 1
Echinococcus multilocularis roundabout 2 0.0018 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0144 0.5081 0.5081
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0144 0.5081 0.5081
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0129 0.4491 0.4491
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0273 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Brugia malayi hypothetical protein 0.0144 0.5081 0.5081
Brugia malayi nuclear receptor NHR-88 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0144 0.5081 0.5081
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0273 1 1
Echinococcus multilocularis neuroglian 0.0014 0.0109 0.0109
Brugia malayi ecdysone receptor 0.0129 0.4491 0.4491
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0144 0.5081 0.5081
Echinococcus multilocularis thyroid hormone receptor alpha 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Schistosoma mansoni nuclear hormone receptor 0.0129 0.4491 0.4491
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0018 0.0249 0.0249
Brugia malayi hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0144 0.5081 0.5081
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0144 0.5081 0.5081
Schistosoma mansoni cell adhesion molecule 0.0015 0.014 0.014
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0273 1 1
Onchocerca volvulus 0.0273 1 1
Echinococcus granulosus roundabout 2 0.0018 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0273 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0129 0.4491 0.4491
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0144 0.5081 0.5081
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Echinococcus granulosus FTZ F1 alpha 0.0273 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0273 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0273 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.014 0.014
Onchocerca volvulus Protein ultraspiracle homolog 0.0273 1 1
Brugia malayi nuclear hormone receptor 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0144 0.5081 0.5081
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0273 1 1
Brugia malayi nuclear receptor NHR-67 0.0129 0.4491 0.4491
Brugia malayi tailless protein 0.0129 0.4491 0.4491
Brugia malayi Steroid receptor seven-up type 2 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0273 1 1
Schistosoma mansoni nuclear hormone receptor 0.0273 1 1
Onchocerca volvulus 0.0167 0.5927 0.2606
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0273 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0273 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) DR-78 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0015 0.014 0.014
Echinococcus granulosus Nuclear hormone receptor HR96 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) nuclear hormone receptor 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.6534 0.6534
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0144 0.5081 0.5081
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.6534 0.6534
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0129 0.4491 0.4491
Schistosoma mansoni thyroid hormone receptor 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0273 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear receptor 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear hormone receptor 0.0129 0.4491 0.4491
Brugia malayi nuclear hormone receptor family member nhr-6 0.0129 0.4491 0.4491
Echinococcus granulosus ecdysone induced protein 78C 0.0273 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear receptor nhr-48 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0273 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0273 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear receptor 0.0129 0.4491 0.4491
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0273 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0273 1 1
Brugia malayi hypothetical protein 0.0129 0.4491 0.4491
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0273 1 1
Brugia malayi nuclear receptor NHR-88 0.0129 0.4491 0.4491
Brugia malayi nuclear hormone receptor family member odr-7 0.0129 0.4491 0.4491
Brugia malayi Nuclear hormone receptor E75 0.0129 0.4491 0.4491
Echinococcus granulosus twitchin 0.0014 0.0109 0.0109
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0273 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0273 1 1
Schistosoma mansoni coup transcription factor 0.0273 1 1
Brugia malayi nuclear receptor RXR 0.0144 0.5081 0.5081
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0129 0.4491 0.4491
Loa Loa (eye worm) steroid hormone receptor 0.0273 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0273 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0273 1 1
Echinococcus granulosus neuroglian 0.0014 0.0109 0.0109
Brugia malayi orphan nuclear receptor NR2E1 0.0129 0.4491 0.4491
Brugia malayi hypothetical protein 0.0144 0.5081 0.5081
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.6075 0.2876
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0273 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0273 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0273 1 1
Brugia malayi nuclear hormone receptor 0.0273 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0273 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0273 1 1
Brugia malayi conserved hypotetical protein 0.0129 0.4491 0.4491
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0129 0.4491 0.4491
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0273 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0129 0.4491 0.4491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0273 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0273 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0273 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0129 0.4491 0.4491
Brugia malayi photoreceptor-specific nuclear receptor 0.0273 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0273 1 1
Schistosoma mansoni thyroid hormone receptor 0.0273 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0273 1 1
Brugia malayi nuclear receptor RXR 0.0129 0.4491 0.4491
Brugia malayi Nuclear hormone receptor-like 1 0.0144 0.5081 0.5081
Echinococcus granulosus nuclear receptor nhr 48 0.0129 0.4491 0.4491
Brugia malayi steroid hormone receptor 0.0273 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.5081 0.5081
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0273 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0144 0.5081 0.5081
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0273 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0129 0.4491 0.4491
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0129 0.4491 0.4491
Loa Loa (eye worm) hypothetical protein 0.0018 0.0249 0.0249
Schistosoma mansoni zinc finger protein 0.0129 0.4491 0.4491

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.55 nM Inhibition of VEGFR2 (unknown origin) after 30 mins by HTRF assay ChEMBL. 24315192

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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