Detailed information for compound 922133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 693.351 | Formula: C42H57ClO6
  • H donors: 1 H acceptors: 4 LogP: 10.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)c1ccc(cc1)Cl)C)C(=O)O)/C
  • InChi: 1S/C42H57ClO6/c1-10-25(2)34(44)49-33-24-37(3,4)23-29-28-15-16-31-39(7)19-18-32(48-35(45)26-11-13-27(43)14-12-26)38(5,6)30(39)17-20-41(31,9)40(28,8)21-22-42(29,33)36(46)47/h10-15,29-33H,16-24H2,1-9H3,(H,46,47)/b25-10-/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1
  • InChiKey: KGDSZCYQRYDCCF-WXOQRQQKSA-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 nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References

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
Treponema pallidum ribonuclease III (rnc) 0.0014 0 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0017 0.0075 0.0396
Schistosoma mansoni netrin receptor unc5 0.0017 0.0075 0.9523
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0408 0.9954 0.9954
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0078 1
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.0075 0.9523
Wolbachia endosymbiont of Brugia malayi ribonuclease III 0.0014 0 0.5
Echinococcus granulosus Ankyrin 0.0018 0.0078 0.0415
Mycobacterium tuberculosis Probable ribonuclease III Rnc (RNase III) 0.0014 0 0.5
Echinococcus granulosus death domain containing protein 0.0017 0.0075 0.0396
Mycobacterium leprae PROBABLE RIBONUCLEASE III RNC (RNASE III) 0.0014 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0019 0.0121 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.0075 0.0396
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.0075 0.0396
Trichomonas vaginalis STE family protein kinase 0.041 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0078 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0075 0.6175
Onchocerca volvulus Netrin receptor homolog 0.0017 0.0075 1
Mycobacterium ulcerans ribonuclease III 0.0014 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.041 1 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.041 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0075 0.9523
Brugia malayi Uncoordinated protein 44 0.0017 0.0075 0.6175
Brugia malayi Death domain containing protein 0.0017 0.0075 0.6175
Echinococcus granulosus netrin receptor unc 5 0.0017 0.0075 0.0396
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.1886 1
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.041 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.041 1 1
Plasmodium vivax serine/threonine protein kinase, putative 0.041 1 0.5
Echinococcus multilocularis Ankyrin 0.0018 0.0078 0.0415
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0075 0.9523
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.1886 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0075 0.9523
Chlamydia trachomatis ribonuclease III 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.96 uM Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 hrs by luciferase reporter gene assay ChEMBL. 25027934
IC50 (functional) = 1.32 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 25027934

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25027934

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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