Detailed information for compound 1816819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.581 | Formula: C28H35NO6
  • H donors: 4 H acceptors: 5 LogP: 2.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1NC)C(=C3)C)C2=O)C
  • InChi: 1S/C28H35NO6/c1-14-12-27-15(2)10-19-21(26(19,3)4)18(23(27)32)11-16(13-30)22(31)28(27,34)24(14)35-25(33)17-8-6-7-9-20(17)29-5/h6-9,11-12,15,18-19,21-22,24,29-31,34H,10,13H2,1-5H3/t15-,18+,19-,21+,22-,24+,27+,28+/m1/s1
  • InChiKey: GBNPWIIHHOENSI-YXKOJEMPSA-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 protein kinase C, delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
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
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi ecdysone receptor 0.0387 0.4633 0.4633
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0387 0.4633 0.4633
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0022 0.0113 0.0113
Brugia malayi Steroid receptor seven-up type 2 0.0819 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0819 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0433 0.5207 0.5207
Brugia malayi orphan nuclear receptor NR2E1 0.0387 0.4633 0.4633
Echinococcus granulosus Nuclear hormone receptor HR96 0.0387 0.4633 0.4633
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0819 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0819 1 1
Brugia malayi protein kinase C II. 0.0022 0.0113 0.0113
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0819 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0819 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0387 0.4633 0.4633
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0433 0.5207 0.5207
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0819 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0819 1 1
Brugia malayi tailless protein 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor E75 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0819 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0819 1 1
Schistosoma mansoni atypical protein kinase C 0.0022 0.0113 0.0113
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0819 1 1
Schistosoma mansoni thyroid hormone receptor 0.0819 1 1
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Schistosoma mansoni zinc finger protein 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0819 1 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0819 1 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus granulosus thyroid hormone receptor alpha 0.0387 0.4633 0.4633
Brugia malayi steroid hormone receptor 0.0819 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0433 0.5207 0.5207
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0819 1 1
Brugia malayi nuclear receptor RXR 0.0433 0.5207 0.5207
Schistosoma mansoni thyroid hormone receptor 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Onchocerca volvulus 0.0387 0.4633 0.3368
Loa Loa (eye worm) hypothetical protein 0.0167 0.1907 0.1907
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0387 0.4633 0.4633
Schistosoma mansoni RAR-like nuclear receptor 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0819 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0387 0.4633 0.4633
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0819 1 1
Schistosoma mansoni nuclear hormone receptor 0.0819 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0819 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0387 0.4633 0.3368
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0433 0.5207 0.5207
Echinococcus granulosus nuclear receptor nhr 48 0.0387 0.4633 0.4633
Loa Loa (eye worm) nuclear receptor NHR-67 0.0387 0.4633 0.4633
Schistosoma mansoni nuclear receptor nhr-48 0.0387 0.4633 0.4633
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0819 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0819 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0433 0.5207 0.5207
Brugia malayi nuclear receptor NHR-67 0.0387 0.4633 0.4633
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0387 0.4633 0.4633
Echinococcus granulosus protein kinase c iota type 0.0022 0.0113 0.0113
Brugia malayi nuclear hormone receptor family member nhr-6 0.0387 0.4633 0.4633
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0819 1 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0433 0.5207 0.5207
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Echinococcus granulosus ecdysone induced protein 78C 0.0819 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0819 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0387 0.4633 0.4633
Brugia malayi conserved hypotetical protein 0.0387 0.4633 0.4633
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0819 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0819 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0387 0.4633 0.4633
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0387 0.4633 0.4633
Onchocerca volvulus 0.0387 0.4633 0.3368
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi nuclear receptor RXR 0.0387 0.4633 0.4633
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0387 0.4633 0.4633
Brugia malayi nuclear receptor NHR-88 0.0387 0.4633 0.4633
Echinococcus granulosus Nuclear hormone receptor HR96 0.0387 0.4633 0.4633
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0819 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0113 0.0113
Brugia malayi nuclear receptor NHR-88 0.0819 1 1
Echinococcus granulosus FTZ F1 alpha 0.0819 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0819 1 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi hypothetical protein 0.0433 0.5207 0.5207
Echinococcus multilocularis FTZ F1 alpha 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1907 0.1907
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2067 0.2067
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0387 0.4633 0.4633
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0387 0.4633 0.4633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0387 0.4633 0.4633
Onchocerca volvulus Protein ultraspiracle homolog 0.0819 1 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0022 0.0113 0.0113
Toxoplasma gondii AGC kinase 0.0013 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0819 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0819 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0819 1 1
Brugia malayi nuclear hormone receptor 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.5207 0.5207
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0819 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0819 1 1
Brugia malayi hypothetical protein 0.0433 0.5207 0.5207
Brugia malayi nuclear hormone receptor 0.0387 0.4633 0.4633
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0387 0.4633 0.3368
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0819 1 1
Schistosoma mansoni nuclear receptor 0.0387 0.4633 0.4633
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0113 0.0113
Echinococcus granulosus protein kinase c epsilon type 0.0022 0.0113 0.0113
Onchocerca volvulus 0.0819 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0387 0.4633 0.4633
Brugia malayi photoreceptor-specific nuclear receptor 0.0819 1 1
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Schistosoma mansoni coup transcription factor 0.0819 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.202 0.202
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0819 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0022 0.0113 0.0113
Schistosoma mansoni nuclear hormone receptor 0.0387 0.4633 0.4633
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0022 0.0113 0.0113
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0819 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0819 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0819 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0819 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor-like 1 0.0433 0.5207 0.5207
Loa Loa (eye worm) hypothetical protein 0.0433 0.5207 0.5207
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0819 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0819 1 1
Brugia malayi hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0819 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0819 1 1
Echinococcus multilocularis protein kinase c iota type 0.0022 0.0113 0.0113
Brugia malayi Nuclear hormone receptor E75 0.0387 0.4633 0.4633
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0433 0.5207 0.5207
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0819 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0819 1 1
Trichomonas vaginalis AGC family protein kinase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0819 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0433 0.5207 0.5207
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0819 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0387 0.4633 0.4633
Trypanosoma brucei rac serine-threonine kinase, putative 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.4633 0.4633
Entamoeba histolytica protein kinase, putative 0.0013 0 0.5
Loa Loa (eye worm) DR-78 0.0387 0.4633 0.4633
Loa Loa (eye worm) hypothetical protein 0.0167 0.1907 0.1907
Schistosoma mansoni nuclear receptor 0.0387 0.4633 0.4633
Loa Loa (eye worm) hypothetical protein 0.0433 0.5207 0.5207
Schistosoma mansoni nuclear hormone receptor 0.0387 0.4633 0.4633

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.5 nM Activation of PKCdelta (unknown origin) after 40 mins ChEMBL. 24332494
LC50 (functional) = 95 uM Induction of necrosis in human HeLa cells assessed as remaining metabolic activity after 30 mins by resazurin dye-based assay ChEMBL. 24332494

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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