Detailed information for compound 159504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.525 | Formula: C27H30O3
  • H donors: 2 H acceptors: 3 LogP: 7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2c(cc1C(c1ccc3c(c1)ccc(c3)C(=O)O)O)C(C)(C)CCC2(C)C
  • InChi: 1S/C27H30O3/c1-16-12-22-23(27(4,5)11-10-26(22,2)3)15-21(16)24(28)19-8-6-18-14-20(25(29)30)9-7-17(18)13-19/h6-9,12-15,24,28H,10-11H2,1-5H3,(H,29,30)
  • InChiKey: BIFNVRDSMOEDHI-UHFFFAOYSA-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
Echinococcus granulosus acetylcholinesterase 0.0135 0.3248 0.2852
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0047 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.0154 0.3943 0.3589
Echinococcus granulosus glutamate receptor 2 0.0111 0.2376 0.193
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.3248 0.2852
Echinococcus multilocularis glutamate receptor 2 0.0173 0.464 0.4326
Echinococcus multilocularis glutamate receptor 2 0.0111 0.2376 0.193
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.464 0.4326
Echinococcus multilocularis glutamate receptor NMDA 0.0079 0.1174 0.0657
Brugia malayi Glutamate receptor 1 precursor 0.0154 0.3943 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.464 0.4326
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.1101 0.058
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0047 0 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0154 0.3943 0.3589
Brugia malayi Carboxylesterase family protein 0.0135 0.3248 0.7552
Loa Loa (eye worm) carboxylesterase 0.0135 0.3248 0.7552
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0077 0.1101 0.058
Loa Loa (eye worm) hypothetical protein 0.0135 0.3248 0.7552
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0081 0.1249 0.0737
Loa Loa (eye worm) hypothetical protein 0.0135 0.3248 0.7552
Echinococcus granulosus voltage dependent calcium channel 0.0077 0.1101 0.058
Echinococcus multilocularis acetylcholinesterase 0.0135 0.3248 0.2852
Echinococcus granulosus nmda type glutamate receptor 0.0159 0.4133 0.379
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.1101 0.058
Schistosoma mansoni glutamate receptor NMDA 0.0319 1 1
Echinococcus multilocularis glutamate receptor 2 0.0154 0.3943 0.3589
Echinococcus granulosus glutamate receptor 2 0.0173 0.464 0.4326
Loa Loa (eye worm) glutamate receptor 1 0.0154 0.3943 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0173 0.464 0.4326
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.1101 0.058
Schistosoma mansoni glutamate receptor kainate 0.0154 0.3943 0.3589
Loa Loa (eye worm) glutamate receptor 2 0.0154 0.3943 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.1101 0.058
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0077 0.1101 0.058
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.464 0.4326
Echinococcus granulosus glutamate receptor NMDA 0.0079 0.1174 0.0657
Echinococcus multilocularis geminin 0.0169 0.4486 0.4164
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0077 0.1101 0.058
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0319 1 1
Schistosoma mansoni hypothetical protein 0.0169 0.4486 0.4164
Echinococcus granulosus nmda type glutamate receptor 0.0098 0.187 0.1394
Brugia malayi Carboxylesterase family protein 0.0135 0.3248 0.7552
Schistosoma mansoni hypothetical protein 0.0169 0.4486 0.4164
Schistosoma mansoni ATP-binding cassette transporter 0.0154 0.3943 0.3589
Schistosoma mansoni glutamate receptor kainate 0.0154 0.3943 0.3589
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.464 0.4326
Echinococcus multilocularis acetylcholinesterase 0.0135 0.3248 0.2852
Echinococcus multilocularis nmda type glutamate receptor 0.0159 0.4133 0.379
Echinococcus granulosus acetylcholinesterase 0.0135 0.3248 0.2852
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.464 0.4326
Loa Loa (eye worm) acetylcholinesterase 1 0.0135 0.3248 0.7552
Brugia malayi Glutamate receptor 2 precursor 0.0154 0.3943 1
Echinococcus multilocularis nmda type glutamate receptor 0.0098 0.187 0.1394
Schistosoma mansoni voltage-gated cation channel 0.0077 0.1101 0.058
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0077 0.1101 0.058
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.1101 0.058
Echinococcus granulosus geminin 0.0169 0.4486 0.4164
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0173 0.464 0.4326
Echinococcus granulosus carboxylesterase 5A 0.0135 0.3248 0.2852
Schistosoma mansoni glutamate receptor AMPA 0.0154 0.3943 0.3589
Schistosoma mansoni glutamate receptor NMDA 0.0252 0.7524 0.7379
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.464 0.4326
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0077 0.1101 0.058
Echinococcus multilocularis carboxylesterase 5A 0.0135 0.3248 0.2852
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.1101 0.058

Activities

Activity type Activity value Assay description Source Reference
EC50 ratio (binding) Transcriptional activation activity against retinoic acid receptor RAR alpha; Not active ChEMBL. No reference
EC50 ratio (binding) = 5.6 Transactivation activity at retinoic acid receptor gamma. ChEMBL. No reference
EC50 ratio (binding) = 100 Transactivation activity at retinoic acid receptor beta. ChEMBL. No reference
EC50 ratio (binding) 0 Transcriptional activation activity against retinoic acid receptor RAR alpha; Not active ChEMBL. No reference
EC50 ratio (binding) = 5.6 Transactivation activity at retinoic acid receptor gamma. ChEMBL. No reference
EC50 ratio (binding) = 100 Transactivation activity at retinoic acid receptor beta. ChEMBL. No reference
Max (binding) = 0 % Maximum retinoic acid receptor (RAR)-alpha transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference
Max (binding) = 0 % Maximum retinoic acid receptor (RAR)-alpha transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference
Max (binding) = 82 % Maximum RAR-gamma transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference
Max (binding) = 82 % Maximum RAR-gamma transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference
Max (binding) = 96 % Maximum retinoic acid receptor (RAR)-beta transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference
Max (binding) = 96 % Maximum retinoic acid receptor (RAR)-beta transactivation activity relative to retinoic acid at 10e-6 M ChEMBL. No reference

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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