Detailed information for compound 289983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.454 | Formula: C22H27NO4
  • H donors: 2 H acceptors: 3 LogP: 4.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]([C@H](c1ccc(cc1)O)C(=O)OCCCN1CC1)c1ccc(cc1)O
  • InChi: 1S/C22H27NO4/c1-2-20(16-4-8-18(24)9-5-16)21(17-6-10-19(25)11-7-17)22(26)27-15-3-12-23-13-14-23/h4-11,20-21,24-25H,2-3,12-15H2,1H3/t20-,21+/m1/s1
  • InChiKey: RFNVFHRRRTVJPT-RTWAWAEBSA-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
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0002 0.0002
Brugia malayi PAS domain containing protein 0.0051 0.1489 0.1489
Schistosoma mansoni single-minded 0.0051 0.1489 0.6274
Loa Loa (eye worm) hypothetical protein 0.0027 0.0426 0.0426
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.1489 0.6274
Loa Loa (eye worm) hypoxia-induced factor 1 0.0159 0.6107 0.6107
Schistosoma mansoni hypothetical protein 0.0033 0.0714 0.3008
Mycobacterium ulcerans putative regulatory protein 0.0038 0.0916 1
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0002 0.0043
Echinococcus multilocularis survival motor neuron protein 1 0.025 1 1
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0916 0.0916
Loa Loa (eye worm) nuclear hormone receptor 0.01 0.3573 0.3573
Echinococcus granulosus GPCR family 2 0.0033 0.0714 0.0714
Echinococcus granulosus single minded 2 0.0038 0.0916 0.0916
Onchocerca volvulus 0.0051 0.147 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.3802 0.3802
Schistosoma mansoni hypothetical protein 0.0033 0.0714 0.3008
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0426 1
Schistosoma mansoni hypothetical protein 0.0072 0.2373 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0426 1
Schistosoma mansoni hypothetical protein 0.0051 0.147 0.6195
Brugia malayi hypothetical protein 0.0017 0.0021 0.0021
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0714 0.0714
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0714 0.0714
Brugia malayi Cytochrome P450 family protein 0.0017 0.0002 0.0002
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0106 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0101 0.3599 0.3599
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0714 0.0714
Schistosoma mansoni hypothetical protein 0.0033 0.0714 0.3008
Loa Loa (eye worm) hypothetical protein 0.025 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0426 1
Echinococcus granulosus survival motor neuron protein 1 0.025 1 1
Brugia malayi hypoxia-induced factor 1 0.0159 0.6107 0.6107
Loa Loa (eye worm) hypothetical protein 0.0033 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0105 0.3802 0.3802
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0714 0.0714
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0426 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.0469 0.0469
Leishmania major hypothetical protein, conserved 0.0027 0.0426 1
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0002 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.3802 0.3802
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.147 0.147
Brugia malayi hypothetical protein 0.0027 0.0426 0.0426
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0916 0.0916
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0002 0.0043
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0426 1
Schistosoma mansoni hypothetical protein 0.0033 0.0714 0.3008
Loa Loa (eye worm) hypothetical protein 0.0173 0.668 0.668
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0072 0.2373 0.2373
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0106 0.3815 0.3815
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0426 1
Leishmania major cytochrome p450-like protein 0.0017 0.0002 0.0043
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0426 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0002 0.0002
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0002 0.0002
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0714 0.0714
Echinococcus multilocularis GPCR, family 2 0.0033 0.0714 0.0714
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.3802 0.3802
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0714 0.0714
Schistosoma mansoni survival motor neuron protein 0.0051 0.147 0.6195
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0714 0.0714
Brugia malayi Steroid receptor seven-up type 2 0.0106 0.3815 0.3815
Brugia malayi Cytochrome P450 family protein 0.0017 0.0002 0.0002
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.2373 0.2373
Brugia malayi hypothetical protein 0.0173 0.668 0.668

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Effect on 10e-9 M estradiol stimulation of MCF-7 cell proliferation at 3x10E-7M;potent agonistic ChEMBL. 3033242
Irreversible binding (binding) 0 Time dependent irreversible binding to estrogen receptor by inactivation-exchange assay; Weak ChEMBL. 3033242
RBA (binding) = 3.2 Relative binding affinity (RBA) for Estrogen receptor compared to [3H]-estradiol ChEMBL. 3033242

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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