Detailed information for compound 439123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.624 | Formula: C32H34N2O3
  • H donors: 1 H acceptors: 3 LogP: 2.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3OCC2=C1)CC[C@@]4(O)C#Cc1ccncc1)C)c1ccc(cc1)N(C)C
  • InChi: 1S/C32H34N2O3/c1-31-19-27(22-4-6-24(7-5-22)34(2)3)29-26-9-8-25(35)18-23(26)20-37-30(29)28(31)11-15-32(31,36)14-10-21-12-16-33-17-13-21/h4-7,12-13,16-18,27-28,30,36H,8-9,11,15,19-20H2,1-3H3/t27-,28+,30+,31+,32+/m1/s1
  • InChiKey: AAKKTJVHZGBWLJ-AKOOALSVSA-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 progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) 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
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0039 0.13 0.13
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0039 0.13 0.5
Giardia lamblia Thymus-specific serine protease precursor 0.0039 0.13 0.5
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0039 0.13 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.13 0.13
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0039 0.13 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0039 0.13 0.5
Giardia lamblia Serine peptidase, putative 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.13 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0039 0.13 0.13
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0039 0.13 0.13
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0039 0.13 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0039 0.13 0.13
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0039 0.13 0.13
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0039 0.13 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.018 1 1
Onchocerca volvulus 0.0039 0.13 1
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0039 0.13 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.13 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0039 0.13 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39 nM Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells ChEMBL. 17317167
IC50 (functional) = 39 nM Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells ChEMBL. 17317167
IC50 (functional) = 246.5 nM Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay ChEMBL. 17317167
IC50 (functional) = 246.5 nM Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay ChEMBL. 17317167
Ratio IC50 (binding) = 6 Selectivity of human progesterone receptor over human glucocorticoid receptor ChEMBL. 17317167

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.