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

CHEMBL474189

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
CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474189
Phase Preclinical
Structure Type MOL
InChI Key RKZJWUOBFCJJTR-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.94
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2OS
MW 360.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.41

Activity Summary

EC50 10 meas. best 8.85
Ki 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.0 8.39 1.0 3
Glucocorticoid receptor
CHEMBL2034
 EC50 8.85 7.705 1.4 10
Progesterone receptor
CHEMBL208
 Ki 7.51 7.51 31.0 1
Androgen receptor
CHEMBL1871
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.0 nM 9.0 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor Ki = 1.0 nM 9.0 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 1.4 nM 8.85 Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed... 19321341
Glucocorticoid receptor EC50 = 1.4 nM 8.85 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 5.3 nM 8.28 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Glucocorticoid receptor EC50 = 5.3 nM 8.28 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 8.3 nM 8.08 Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed... 19321341
Glucocorticoid receptor EC50 = 14.7 nM 7.83 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Progesterone receptor Ki = 31.0 nM 7.51 Displacement of radioligand from progesterone receptor by fluorescence polarizat... 19321341
Glucocorticoid receptor Ki = 67.8 nM 7.17 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor EC50 = 117.0 nM 6.93 Agonist activity at GR ligand binding domain expressed in human NP1 cells assess... 19321341
Glucocorticoid receptor EC50 = 117.0 nM 6.93 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Glucocorticoid receptor EC50 = 121.0 nM 6.92 Agonist activity at GR ligand binding domain expressed in human NP1 cells assess... 19321341
Glucocorticoid receptor EC50 = 800.4 nM 6.1 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Androgen receptor Ki = 2900.0 nM 5.54 Displacement of radioligand from androgen receptor by fluorescence polarization ... 19321341

Literature References

PubMed DOI Target Context # Activities
19321341 10.1016/j.bmcl.2009.03.006 Glucocorticoid receptor 18
21899328 10.1021/jm200879j Glucocorticoid receptor 7
19321341 10.1016/j.bmcl.2009.03.006 Mineralocorticoid receptor 2
19321341 10.1016/j.bmcl.2009.03.006 Progesterone receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Estrogen receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Androgen receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Unchecked 1

Data from ChEMBL 36 via Core Engine