Detailed information for compound 1589524

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.666 | Formula: C30H34N2O5S
  • H donors: 2 H acceptors: 6 LogP: 4.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)CSc1nnc(o1)c1ccccc1)C)C)C
  • InChi: 1S/C30H34N2O5S/c1-17-13-22-21-10-9-19-14-20(33)11-12-28(19,2)25(21)23(34)15-29(22,3)30(17,36)24(35)16-38-27-32-31-26(37-27)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,25,34,36H,9-10,13,15-16H2,1-3H3/t17-,21+,22+,23+,25-,28+,29+,30+/m1/s1
  • InChiKey: KGKXAKYOMFUCOT-HEMRQEIGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glucocorticoid 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
Brugia malayi ecdysteroid receptor 0.0018 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0617 0.5829 0.5
Brugia malayi steroid hormone receptor 0.0018 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1028 0.9828 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1028 0.9828 0.9706
Schistosoma mansoni 6-phosphofructokinase 0.1046 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1046 1 1
Brugia malayi nuclear receptor NHR-88 0.0018 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0018 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1046 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0617 0.5829 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1028 0.9828 0.9706
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0 0.5
Giardia lamblia Hypothetical protein 0.0617 0.5829 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.06 0.5657 0.5657
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1028 0.9828 0.9706
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1028 0.9828 0.9828
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1046 1 1
Brugia malayi nuclear hormone receptor 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0617 0.5829 0.5
Onchocerca volvulus 0.1046 1 1
Giardia lamblia Hypothetical protein 0.0617 0.5829 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (ADMET) = 57 % Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate at 1 uM relative to untreated control ChEMBL. 22197391
Efficacy (ADMET) = 65 % Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate at 1 uM relative to prednisolone ChEMBL. 22197391
Efficacy (binding) = 93 % Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production at 1 uM relative to prednisolone ChEMBL. 22197391
IC50 (binding) = 5.1 nM Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production ChEMBL. 22197391
IC50 (ADMET) = 80.3 nM Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate ChEMBL. 22197391
IC50 (ADMET) = 740 nM Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate ChEMBL. 22197391

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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