Detailed information for compound 323171

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.637 | Formula: C30H31NO3S
  • H donors: 3 H acceptors: 3 LogP: 6.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)C(c1ccc(cc1)C(CCN1CCCCC1)O)c1c(C2)sc2c1ccc(c2)O
  • InChi: 1S/C30H31NO3S/c32-22-9-8-21-16-28-30(24-11-10-23(33)18-27(24)35-28)29(25(21)17-22)20-6-4-19(5-7-20)26(34)12-15-31-13-2-1-3-14-31/h4-11,17-18,26,29,32-34H,1-3,12-16H2
  • InChiKey: XMVZTBZRGWZAOZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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

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
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.307 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0052 0.5988 1
Brugia malayi intracellular kinase 0.0052 0.5988 0.8881
Entamoeba histolytica protein kinase domain containing protein 0.0052 0.5988 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.3808 0.6361
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0052 0.5988 1
Loa Loa (eye worm) CYP4Cod1 0.0024 0.1135 0.1683
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.5988 0.352
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.5988 0.352
Loa Loa (eye worm) inositol-1 0.0039 0.3808 0.5649
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3808 0.3016
Brugia malayi Cytochrome P450 family protein 0.0024 0.1135 0.1683
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0073 0.9853 0.9835
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0052 0.5988 0.5474
Entamoeba histolytica protein kinase, putative 0.0052 0.5988 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.3808 1
Echinococcus multilocularis protein kinase shaggy 0.0052 0.5988 1
Giardia lamblia Kinase, CMGC GSK 0.0052 0.5988 0.5
Giardia lamblia Kinase, CMGC GSK 0.0052 0.5988 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.6742 1
Entamoeba histolytica protein kinase domain containing protein 0.0052 0.5988 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.3808 0.6361
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0052 0.5988 0.8881
Echinococcus granulosus protein kinase shaggy 0.0052 0.5988 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0074 1 1
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0074 1 1
Trichomonas vaginalis AGC family protein kinase 0.0074 1 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.6742 1
Brugia malayi Inositol-1 0.0039 0.3808 0.5649
Plasmodium vivax serine/threonine protein kinase, putative 0.0074 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.3808 0.6361
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0052 0.5988 0.8881
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.3808 0.6361
Trypanosoma brucei protein kinase, putative 0.0052 0.5988 0.5474
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0052 0.5988 0.5474
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.307 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0052 0.5988 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3808 0.3016
Trichomonas vaginalis STE family protein kinase 0.0074 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3808 0.3016
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3808 0.3016
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0074 1 1
Brugia malayi Cytochrome P450 family protein 0.0024 0.1135 0.1683
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.3808 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0052 0.5988 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.1135 0.1683
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.1135 0.1683
Onchocerca volvulus 0.0052 0.5988 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0052 0.5988 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.9 nM Agonist activity as alkaline phosphatase induction in Ishigawa endometrial cells compared to E2 ChEMBL. 15380208
EC50 (functional) = 0.9 nM Agonist activity as alkaline phosphatase induction in Ishigawa endometrial cells compared to E2 ChEMBL. 15380208
Efficacy (functional) = 66 % Agonist activity as efficacy in alkaline phosphatase induction in Ishigawa endometrial cells compared to E2 ChEMBL. 15380208
Efficacy (functional) = 66 % Agonist activity as efficacy in alkaline phosphatase induction in Ishigawa endometrial cells compared to E2 ChEMBL. 15380208
Efficacy (functional) = 80 % Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferation ChEMBL. 15380208
Efficacy (functional) = 80 % Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferation ChEMBL. 15380208
Efficacy (functional) = 84 % Inhibition of 1 nM 17-beta- estradiol stimulated alkaline phosphatase induction in Ishigawa endometrial cells ChEMBL. 15380208
Efficacy (functional) = 84 % Inhibition of 1 nM 17-beta- estradiol stimulated alkaline phosphatase induction in Ishigawa endometrial cells ChEMBL. 15380208
IC50 (functional) = 0.9 nM Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferation ChEMBL. 15380208
IC50 (functional) = 0.9 nM Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferation ChEMBL. 15380208
IC50 (functional) = 53 nM Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline phosphatase induction in Ishigawa endometrial cells ChEMBL. 15380208
IC50 (functional) = 53 nM Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline phosphatase induction in Ishigawa endometrial cells ChEMBL. 15380208
Ki (binding) = 0.5 nM Inhibition of [3H]-estradiol binding to Estrogen receptor alpha ChEMBL. 15380208
Ki (binding) = 0.9 nM Inhibition of [3H]-estradiol binding to Estrogen receptor beta ChEMBL. 15380208

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.

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