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Compound Detail

CHEMBL372684

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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372684
Phase Preclinical
Structure Type MOL
InChI Key GSBXDPQKEHNRQR-MVNQZMKCSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
6.71
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25FN2OS
MW 444.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

EC50 8 meas. best 8.52
IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 IC50 8.82 8.82 1.5 1
Glucocorticoid receptor
CHEMBL2034
 EC50 8.52 7.6367 3.0 6
Glucocorticoid receptor
CHEMBL3144
 EC50 8.52 8.24 3.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 1.5 nM 8.82 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Unchecked IC50 = 1.5 nM 8.82 Displacement of [3H]dexamethasone from human glucocorticoid receptor alpha 17467988
Glucocorticoid receptor EC50 = 3.0 nM 8.52 Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12... 15808489
Glucocorticoid receptor EC50 = 3.0 nM 8.52 Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse gluta... 17467988
Glucocorticoid receptor EC50 = 6.0 nM 8.22 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Glucocorticoid receptor EC50 = 6.0 nM 8.22 Activity at human glucocorticoid receptor in human A549 cells assessed as repres... 17467988
Glucocorticoid receptor EC50 = 11.0 nM 7.96 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor EC50 = 11.0 nM 7.96 Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate ce... 17467988
Glucocorticoid receptor EC50 = 356.0 nM 6.45 Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cel... 15808489
Glucocorticoid receptor EC50 = 356.0 nM 6.45 Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyros... 17467988

Literature References

PubMed DOI Target Context # Activities
17467988 10.1016/j.bmcl.2007.03.103 Glucocorticoid receptor 8
15808489 10.1016/j.bmcl.2005.02.009 Glucocorticoid receptor 7
17467988 10.1016/j.bmcl.2007.03.103 Unchecked 1

Data from ChEMBL 36 via Core Engine