Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL99046

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99046
Phase Preclinical
Structure Type MOL
InChI Key JLKOGSSZSBFPNY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
6.45
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO2
MW 383.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.52

Activity Summary

IC50 5 meas. best 7.52
Ki 5 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.68 7.8767 2.1 3
Glucocorticoid receptor
CHEMBL2034
 IC50 7.52 7.006 30.0 5
Mineralocorticoid receptor
CHEMBL1994
 Ki 5.77 5.77 1682.0 1
Androgen receptor
CHEMBL1871
 Ki 5.58 5.58 2660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.1 nM 8.68 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor Ki = 4.7 nM 8.33 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor IC50 = 30.0 nM 7.52 Transcriptional repression of IL-1 stimulated IL-6 expression in native cells co... 11520196
Glucocorticoid receptor IC50 = 51.0 nM 7.29 Repression activity of GR ligand with interleukin-6 receptor in native cell assa... 11520196
Glucocorticoid receptor IC50 = 123.0 nM 6.91 Transcriptional repression activity in HEP G2 cells expressing glucocorticoid re... 11520196
Glucocorticoid receptor IC50 = 164.0 nM 6.79 Glucocorticoid-induced aromatase activity in human skin fibroblasts 11520196
Glucocorticoid receptor Ki = 240.0 nM 6.62 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor IC50 = 300.0 nM 6.52 Transcriptional activation in CV-1 cells expressing glucocorticoid receptor 11520196
Mineralocorticoid receptor Ki = 1682.0 nM 5.77 Binding affinity for mineralocorticoid receptor 11520196
Androgen receptor Ki = 2660.0 nM 5.58 Binding affinity for androgen receptor 11520196

Literature References

PubMed DOI Target Context # Activities
11520196 10.1021/jm010228c Glucocorticoid receptor 13
11520196 10.1021/jm010228c Progesterone receptor 3
11520196 10.1021/jm010228c Mineralocorticoid receptor 2
11520196 10.1021/jm010228c Androgen receptor 2
11520196 10.1021/jm010228c Estrogen receptor 1

Data from ChEMBL 36 via Core Engine