Detailed information for compound 1780026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.567 | Formula: C28H34O5
  • H donors: 0 H acceptors: 1 LogP: 5.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[C@@H]1OC[C@@]2([C@H](O1)CC[C@@]1([C@@H]2CCC(=C)[C@H]1/C=C/C1=CCOC1=O)C)C
  • InChi: 1S/C28H34O5/c1-18-5-12-23-27(2,22(18)11-8-19-14-16-31-25(19)29)15-13-24-28(23,3)17-32-26(33-24)20-6-9-21(30-4)10-7-20/h6-11,14,22-24,26H,1,5,12-13,15-17H2,2-4H3/b11-8+/t22-,23+,24-,26-,27+,28+/m1/s1
  • InChiKey: HIZGWZFUPOEQCJ-AICJHWHGSA-N  

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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0496 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0374 0.1611 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0494 0.9882 0.5
Onchocerca volvulus 0.0351 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0496 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0436 0.5833 0.5833
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0494 0.9882 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0374 0.1611 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0374 0.1611 1
Loa Loa (eye worm) dihydrofolate reductase 0.0374 0.1611 0.1611
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0436 0.5833 0.5833
Brugia malayi Dihydrofolate reductase 0.0374 0.1611 0.2762
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0494 0.9882 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0496 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0494 0.9882 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0496 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0496 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0496 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0374 0.1611 1
Echinococcus multilocularis dihydrofolate reductase 0.0374 0.1611 0.1611
Brugia malayi dihydrofolate reductase family protein 0.0374 0.1611 0.2762
Echinococcus granulosus dihydrofolate reductase 0.0374 0.1611 0.1611
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0496 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0436 0.5833 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0436 0.5833 0.5833
Schistosoma mansoni dihydrofolate reductase 0.0374 0.1611 0.1611
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0494 0.9882 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 32.89 uM/L Growth inhibition of human KB cells after 72 hrs by SRB assay ChEMBL. 23768904

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

No literature references available for this target.

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