Detailed information for compound 57736

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 819.89 | Formula: C44H53NO14
  • H donors: 5 H acceptors: 9 LogP: 2.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)N[C@H]1c2ccccc2C[C@]1(O)C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C
  • InChi: 1S/C44H53NO14/c1-22-27(56-37(51)42(53)19-25-16-12-13-17-26(25)33(42)45-38(52)59-39(3,4)5)20-44(54)35(57-36(50)24-14-10-9-11-15-24)32-41(8,34(49)31(48)30(22)40(44,6)7)28(47)18-29-43(32,21-55-29)58-23(2)46/h9-17,27-29,31-33,35,47-48,53-54H,18-21H2,1-8H3,(H,45,52)/t27?,28-,29+,31+,32-,33-,35-,41+,42+,43-,44+/m0/s1
  • InChiKey: QJGGNBNMRATHOK-IXMJTQFHSA-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
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Schistosoma mansoni serine/threonine protein kinase 0.0058 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0048 0.6569 0.5
Brugia malayi nuclear hormone receptor 0.0048 0.6569 0.6569
Onchocerca volvulus Bile acid receptor homolog 0.0048 0.6569 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0058 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Brugia malayi photoreceptor-specific nuclear receptor 0.0048 0.6569 0.6569
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0048 0.6569 0.6569
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 0.6569 0.6569
Trichomonas vaginalis CMGC family protein kinase 0.0058 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0048 0.6569 0.6569
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0048 0.6569 0.6569
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0048 0.6569 0.6569
Trichomonas vaginalis CMGC family protein kinase 0.0058 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 0.6569 0.6569
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 1 0.5
Onchocerca volvulus 0.0048 0.6569 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0048 0.6569 0.6569
Loa Loa (eye worm) steroid hormone receptor 0.0048 0.6569 0.6569
Echinococcus granulosus mitogen activated protein kinase 0.0058 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0058 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0048 0.6569 0.6569
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0048 0.6569 0.6569
Brugia malayi nuclear receptor NHR-88 0.0048 0.6569 0.6569
Trypanosoma brucei protein kinase, putative 0.0058 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0048 0.6569 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 0.6569 0.6569
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor-like 1 0.0048 0.6569 0.6569
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0048 0.6569 0.6569
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0048 0.6569 0.6569
Loa Loa (eye worm) hypothetical protein 0.0048 0.6569 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0048 0.6569 0.6569
Trichomonas vaginalis CMGC family protein kinase 0.0058 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0048 0.6569 0.6569
Brugia malayi steroid hormone receptor 0.0048 0.6569 0.6569
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0048 0.6569 0.6569
Echinococcus multilocularis mitogen activated protein kinase 0.0058 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0048 0.6569 0.6569
Brugia malayi ecdysteroid receptor 0.0048 0.6569 0.6569
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 0.6569 0.6569

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2 nM Cytotoxicity of the compound against MCF-7 cells with reference to taxol ChEMBL. 11334567
ED50 (functional) = 2 nM Cytotoxicity of the compound against MCF-7 cells with reference to taxol ChEMBL. 11334567
ED50 (binding) = 7 uM Tubulin binding of the compound with reference to taxol was determined by tubulin assembly assay ChEMBL. 11334567
ED50 (binding) = 7 uM Tubulin binding of the compound with reference to taxol was determined by tubulin assembly assay ChEMBL. 11334567

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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