Detailed information for compound 1766780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.637 | Formula: C29H41NO9
  • H donors: 3 H acceptors: 5 LogP: 3.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1CC(=O)O[C@@H]2C[C@@H](CCCCc3cc(O)ccc3NC(=O)C)O[C@@]3(C2)O[C@@H](CC(=O)O1)CCC3(C)C
  • InChi: 1S/C29H41NO9/c1-18(32)30-25-9-8-20(33)12-19(25)6-4-5-7-21-13-23-16-29(38-21)28(2,3)11-10-22(39-29)14-26(34)37-24(17-31)15-27(35)36-23/h8-9,12,21-24,31,33H,4-7,10-11,13-17H2,1-3H3,(H,30,32)/t21-,22-,23-,24-,29+/m1/s1
  • InChiKey: CEKRSAHOOABOIH-SRNYKQFGSA-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 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
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
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

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 cyclin B 0.0165 0.0646 0.0641
Echinococcus multilocularis cyclin b3 0.0079 0.02 0.0194
Trypanosoma cruzi CYC2-like cyclin, putative 0.0165 0.0646 1
Entamoeba histolytica cyclin, putative 0.0165 0.0646 1
Trichomonas vaginalis cyclin A, putative 0.0165 0.0646 1
Trichomonas vaginalis cyclin B, putative 0.0165 0.0646 1
Echinococcus granulosus cyclins 0.0079 0.02 0.0194
Trichomonas vaginalis cyclin B3, putative 0.0079 0.02 0.3026
Trichomonas vaginalis cyclin D, putative 0.0079 0.02 0.3026
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Giardia lamblia G2/mitotic-specific cyclin B 0.0165 0.0646 1
Echinococcus granulosus calcium release activated calcium channel 0.1984 1 1
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Echinococcus granulosus cyclins 0.0079 0.02 0.0194
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0182 0.0734 0.0728
Trichomonas vaginalis cyclin B, putative 0.0165 0.0646 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0182 0.0734 0.0728
Loa Loa (eye worm) hypothetical protein 0.018 0.0723 0.0723
Trichomonas vaginalis cyclins, putative 0.0165 0.0646 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0165 0.0646 0.0641
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Loa Loa (eye worm) hypothetical protein 0.1984 1 1
Echinococcus granulosus cyclins 0.0079 0.02 0.0194
Trichomonas vaginalis cyclins, putative 0.0079 0.02 0.3026
Leishmania major cyclin 0.0165 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.0699 0.0699
Trypanosoma cruzi cyclin, putative 0.0165 0.0646 1
Schistosoma mansoni cyclin B 0.0165 0.0646 0.0641
Giardia lamblia Hypothetical protein 0.0079 0.02 0.3026
Loa Loa (eye worm) cyclin domain-containing protein 0.0182 0.0734 0.0734
Trichomonas vaginalis cyclins, putative 0.0165 0.0646 1
Trypanosoma cruzi cyclin, putative 0.0165 0.0646 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0165 0.0646 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0041 0.0006 0.0006
Trichomonas vaginalis cyclins, putative 0.0165 0.0646 1
Echinococcus multilocularis cyclin B3 1 0.0079 0.02 0.0194
Echinococcus granulosus cyclin B3 1 0.0079 0.02 0.0194
Toxoplasma gondii hypothetical protein 0.006 0.0102 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0652 0.0652
Schistosoma mansoni cyclins 0.0079 0.02 0.0194
Plasmodium vivax protein kinase Crk2 0.0041 0.0006 0.5
Giardia lamblia Cyclin A 0.0079 0.02 0.3026
Entamoeba histolytica cyclin family protein 0.0079 0.02 0.3026
Trichomonas vaginalis cyclins, putative 0.0165 0.0646 1
Trichomonas vaginalis cyclin B, putative 0.0165 0.0646 1
Trichomonas vaginalis cyclins, putative 0.0106 0.034 0.5209
Trichomonas vaginalis cyclin D, putative 0.0079 0.02 0.3026
Trichomonas vaginalis cyclin B, putative 0.0079 0.02 0.3026
Schistosoma mansoni Protein orai-1 0.1984 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0652 0.0652
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0041 0.0006 0.0006
Onchocerca volvulus 0.0167 0.0652 1
Trichomonas vaginalis cyclin B, putative 0.0165 0.0646 1
Plasmodium falciparum cyclin 0.0079 0.02 1
Echinococcus granulosus cyclins 0.0079 0.02 0.0194
Trypanosoma brucei mitotic cyclin 6 0.0165 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0646 0.0646
Loa Loa (eye worm) hypothetical protein 0.0087 0.0242 0.0242
Echinococcus multilocularis calcium release activated calcium channel 0.1984 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0165 0.0646 0.0641
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0182 0.0734 0.0728
Entamoeba histolytica cyclin family protein 0.0079 0.02 0.3026
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0041 0.0006 0.0006
Schistosoma mansoni cyclin B3 0.0182 0.0734 0.0728
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Trypanosoma cruzi cyclin 6, putative 0.0165 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0646 0.0646
Schistosoma mansoni Protein orai-1 0.1984 1 1
Echinococcus granulosus cyclins 0.0079 0.02 0.0194
Echinococcus multilocularis cyclins 0.0079 0.02 0.0194
Echinococcus granulosus cyclin B 0.0165 0.0646 0.0641
Loa Loa (eye worm) hypothetical protein 0.0167 0.0652 0.0652
Echinococcus granulosus cyclin b3 0.0079 0.02 0.0194
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.02 0.3026
Entamoeba histolytica cyclin, putative 0.0079 0.02 0.3026

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) < 4 Growth inhibition of human PC3 cells after 48 hrs by sulforhodamine B assay ChEMBL. 23582444
Ki (binding) = 690 nM Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide (unknown origin) ChEMBL. 23582444
Ki (binding) = 8700 nM Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin) ChEMBL. 23582444

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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