Detailed information for compound 64027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.568 | Formula: C25H30O4S
  • H donors: 0 H acceptors: 3 LogP: 3.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CCC2(C2C1C1C3CC3[C@]3(C1(C=C2)C)CCC(=O)O3)C
  • InChi: 1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h5,8,10,16-19,21-22H,4,6-7,9,11-12H2,1-3H3/t16?,17?,18?,19-,21?,22?,23?,24?,25+/m1/s1
  • InChiKey: OFVRXMCBGYLWFO-XQNABWLDSA-N  

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0226 0 0.5
Schistosoma mansoni hypothetical protein 0.0457 0.1895 0.3033
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0457 0.1895 0.1895
Loa Loa (eye worm) hypothetical protein 0.0457 0.1895 0.1895
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Schistosoma mansoni hypothetical protein 0.0987 0.6249 1
Loa Loa (eye worm) hypothetical protein 0.0987 0.6249 0.6249
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1444 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0729 0.4127 1
Echinococcus granulosus GPCR family 2 0.0457 0.1895 0.4593
Loa Loa (eye worm) latrophilin receptor protein 2 0.0457 0.1895 0.1895
Onchocerca volvulus 0.0226 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0457 0.1895 0.4593
Brugia malayi Latrophilin receptor protein 2 0.0457 0.1895 0.1895
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1444 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0987 0.6249 0.6249
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0729 0.4127 1
Schistosoma mansoni hypothetical protein 0.0457 0.1895 0.3033
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0457 0.1895 0.4593
Onchocerca volvulus Neuropeptide F receptor homolog 0.0226 0 0.5
Schistosoma mansoni hypothetical protein 0.0457 0.1895 0.3033
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0457 0.1895 0.4593
Onchocerca volvulus 0.0226 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.1444 1 1
Toxoplasma gondii PAN domain-containing protein 0.0907 0.5588 0.5
Toxoplasma gondii PAN domain-containing protein 0.0907 0.5588 0.5
Onchocerca volvulus 0.0226 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0457 0.1895 0.4593
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0457 0.1895 0.4593
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Schistosoma mansoni hypothetical protein 0.0457 0.1895 0.3033
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5
Onchocerca volvulus 0.0226 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antagonist activity against Mineralocorticoid receptor was determined after subcutaneous administration in Male Sprague Dawley rats ChEMBL. 3040999
RBA (binding) > 11 % Relative binding affinity against the androgen receptor in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) > 11 % Relative binding affinity against the androgen receptor in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) = 89 % Relative binding affinity against progesterone receptor determined in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) = 89 % Relative binding affinity against progesterone receptor determined in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) = 370 % Relative binding affinity against mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) = 370 % Relative binding affinity against mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) > 1000 % Relative binding affinity to the rat mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) > 1000 % Relative binding affinity to the rat mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.