Detailed information for compound 222042

Basic information

Technical information
  • TDR Targets ID: 222042
  • Name: (1R,2S,3R,7S,11E,13S,15S)-3-(2-diethoxyphosph orylethylselanyl)-2,15-dihydroxy-7-methyl-6-o xabicyclo[11.3.0]hexadec-11-en-5-one
  • MW: 525.475 | Formula: C22H39O7PSe
  • H donors: 2 H acceptors: 4 LogP: 2.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOP(=O)(CC[Se][C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@H]2[C@H]([C@@H]1O)C[C@H](C2)O)OCC
  • InChi: 1S/C22H39O7PSe/c1-4-27-30(26,28-5-2)11-12-31-20-15-21(24)29-16(3)9-7-6-8-10-17-13-18(23)14-19(17)22(20)25/h8,10,16-20,22-23,25H,4-7,9,11-15H2,1-3H3/b10-8+/t16-,17+,18-,19+,20+,22-/m0/s1
  • InChiKey: SVODLVHGASURPP-UGIPEQGYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (1R,2S,3R,7S,11E,13S,15S)-3-(2-diethoxyphosphorylethylseleno)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
  • 2,3-Dihydro-(3R)-[2-(diethylphosphono)ethylseleno]brefeldin A
  • NSC704066

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 0.0078 0.0448 0.0433
Leishmania major pentamidine resistance protein 1 0.0078 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0078 0.0448 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0078 0.0448 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0078 0.0448 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0078 0.0448 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0078 0.0448 1
Giardia lamblia ABC transporter, putative 0.0078 0.0448 1
Schistosoma mansoni multidrug resistance protein 0.0078 0.0448 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0078 0.0448 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0078 0.0448 1
Trypanosoma brucei p-glycoprotein 0.0078 0.0448 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.0448 0.5
Leishmania major ABC-thiol transporter 0.0078 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0433 0.0418
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0078 0.0448 0.0433
Schistosoma mansoni multidrug resistance protein 0.0078 0.0448 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0078 0.0448 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0078 0.0448 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.0078 0.0448 1
Schistosoma mansoni multidrug resistance protein 0.0078 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.0448 0.0433
Trypanosoma brucei multidrug resistance protein E 0.0078 0.0448 0.5
Brugia malayi multidrug resistance related protein 1 0.0078 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0464 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0078 0.0448 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0464 1 1
Schistosoma mansoni multidrug resistance protein 0.0078 0.0448 0.5
Leishmania major p-glycoprotein e 0.0078 0.0448 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0078 0.0448 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0078 0.0448 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0078 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0078 0.0448 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.0078 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0464 1 1
Toxoplasma gondii hypothetical protein 0.0464 1 1
Entamoeba histolytica ABC transporter, putative 0.0078 0.0448 0.5
Giardia lamblia MRP-like ABC transporter 0.0078 0.0448 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0078 0.0448 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0078 0.0448 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0078 0.0448 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0078 0.0448 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0078 0.0448 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.3 uM Antiproliferative activity against human ovarian OVCAR-3 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.3 uM Antiproliferative activity against human ovarian OVCAR-3 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.51 uM Antiproliferative activity against human colon HCT-116 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.51 uM Antiproliferative activity against human colon HCT-116 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.54 uM Antiproliferative activity against human CNS SF-539 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.54 uM Antiproliferative activity against human CNS SF-539 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.6 uM Antiproliferative activity against human breast MDA-MB-435 cancer cell line ChEMBL. 11689077
GI50 (functional) = 0.6 uM Antiproliferative activity against human breast MDA-MB-435 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.13 uM Antiproliferative activity against human melanoma UACC-62 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.13 uM Antiproliferative activity against human melanoma UACC-62 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.8 uM Antiproliferative activity against human lung HOP-62 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.8 uM Antiproliferative activity against human lung HOP-62 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.97 uM Antiproliferative activity against human prostate DU-145 cancer cell line ChEMBL. 11689077
GI50 (functional) = 1.97 uM Antiproliferative activity against human prostate DU-145 cancer cell line ChEMBL. 11689077
GI50 (functional) = 2.19 uM Antiproliferative activity against human renal SN12C cancer cell line ChEMBL. 11689077
GI50 (functional) = 2.19 uM Antiproliferative activity against human renal SN12C cancer cell line ChEMBL. 11689077
MGM (functional) = 0.695 uM Mean graph midpoint value for cytotoxic activity against human cancer cell lines ChEMBL. 11689077
MGM (functional) = 0.695 uM Mean graph midpoint value for cytotoxic activity against human cancer cell lines ChEMBL. 11689077

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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