Detailed information for compound 1870130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.688 | Formula: C34H53IO
  • H donors: 1 H acceptors: 1 LogP: 11.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@H]([C@H]2Cc1ccc(cc1)I)O)C)C
  • InChi: 1S/C34H53IO/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(35)12-10-24)32(36)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,36H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1
  • InChiKey: QGICNMLSQHHUJH-LLFMJMIXSA-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
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1705 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6808 0.6151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6808 0.6151
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.1705 0.0573
Brugia malayi Cytochrome P450 family protein 0.0025 0.2954 0.1991
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.1705 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.6808 0.6151
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.1202 0.1202
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.1705 1
Brugia malayi TAR-binding protein 0.0066 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.1705 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.6808 0.6151
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 1 1
Echinococcus multilocularis tar DNA binding protein 0.0066 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Echinococcus granulosus tar DNA binding protein 0.0066 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.1705 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.2954 0.2954
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.1705 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.1202 0.1202
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.6808 0.6151
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.6808 0.6372
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.1705 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.1705 0.5
Loa Loa (eye worm) RNA binding protein 0.0066 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6808 0.6151
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.1705 1
Loa Loa (eye worm) TAR-binding protein 0.0066 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.6808 0.6151
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.1705 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.1202 0.1202
Brugia malayi RNA recognition motif domain containing protein 0.0066 1 1
Toxoplasma gondii exonuclease III APE 0.0018 0.1705 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.1705 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.1705 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.1705 0.1705
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.1705 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.6808 0.6808
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.1705 0.5

Activities

Activity type Activity value Assay description Source Reference
EC30 (binding) = 2.8 uM Capability of derepressing the transcription of human Low density lipoprotein receptor promoter in the presence of 25-hydroxycholesterol in CHO cells by luciferase assay ChEMBL. 7830271
MA (binding) = 80 % Capability of derepressing the transcription of Low density lipoprotein receptor promoter in the presence of 25-hydroxycholesterol in CHO cells measured as maximum activity at 20 ug/mL ChEMBL. 7830271

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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