Detailed information for compound 152345

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.615 | Formula: C28H31NO4S
  • H donors: 2 H acceptors: 2 LogP: 5.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc2O[C@H](c3ccc(cc3)OCCN3CCCCC3)[C@@H](Sc2c(c1)C)c1ccc(cc1)O
  • InChi: 1S/C28H31NO4S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3/t26-,28+/m1/s1
  • InChiKey: ATTRNIIVHKTCGI-IAPPQJPRSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0125 0.8075 0.7857
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0125 0.8075 0.7857
Leishmania major carbonic anhydrase-like protein 0.0145 1 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0125 0.8075 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0145 1 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0043 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0145 1 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0125 0.8075 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0145 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0145 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0145 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0125 0.8075 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0145 1 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0145 1 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 0.7857
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0145 1 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0145 1 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0125 0.8075 0.5
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0125 0.8075 0.7857
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0125 0.8075 0.5
Brugia malayi glucose-6-phosphate dehydrogenase 0.0125 0.8075 0.7857
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0125 0.8075 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0145 1 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0082 0.3786 0.3924

Activities

Activity type Activity value Assay description Source Reference
Antagonism (functional) % Antagonism of uterine weight gain in immature rats after 1 mg/kg subcutaneous administration; ND denotes not determined ChEMBL. 15125925
Antagonism (functional) 0 % Antagonism of uterine weight gain in immature rats after 1 mg/kg subcutaneous administration; ND denotes not determined ChEMBL. 15125925
CL (ADMET) = 51 ml min-1 kg-1 Plasma clearance of the compund in female SpragueDawley rats ChEMBL. 15125925
Estrogenic effect (functional) % Estrogenic effect on uterine weight gain in immature rats after 1 mg/kg subcutaneous administration; ND denotes not determined ChEMBL. 15125925
Estrogenic effect (functional) 0 % Estrogenic effect on uterine weight gain in immature rats after 1 mg/kg subcutaneous administration; ND denotes not determined ChEMBL. 15125925
F (ADMET) = 6 % Bioavailability in rat (Sprague-Dawley) (female) ChEMBL. 15125925
IC50 (binding) = 2 nM Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha ChEMBL. 15125925
IC50 (binding) = 2 nM Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha ChEMBL. 15125925
IC50 (functional) = 5.5 nM Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene. ChEMBL. 15125925
IC50 (functional) = 5.5 nM Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene. ChEMBL. 15125925
IC50 (binding) = 46.2 nM Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta ChEMBL. 15125925
IC50 (binding) = 46.2 nM Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta ChEMBL. 15125925
IC50 (functional) = 199.8 nM Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene ChEMBL. 15125925
IC50 (functional) = 199.8 nM Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene ChEMBL. 15125925
T1/2 (ADMET) = 2.7 hr Half life period of the compound in female SpragueDawley rats ChEMBL. 15125925

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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