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Compound Detail

CHEMBL195972

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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195972
Phase Preclinical
Structure Type MOL
InChI Key JDLFGDLBJAKKML-XCRWMPKNSA-N
3
Targets
8
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 -0.42

Activity Summary

EC50 6 meas. best 7.72
IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 EC50 7.72 7.185 19.0 4
Glucocorticoid receptor
CHEMBL2034
 IC50 7.54 7.54 29.1 1
Unchecked
CHEMBL612545
 IC50 7.54 7.54 29.1 1
Glucocorticoid receptor
CHEMBL3144
 EC50 7.38 6.65 42.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor EC50 = 19.0 nM 7.72 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Glucocorticoid receptor EC50 = 19.0 nM 7.72 Activity at human glucocorticoid receptor in human A549 cells assessed as repres... 17467988
Glucocorticoid receptor IC50 = 29.1 nM 7.54 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Unchecked IC50 = 29.1 nM 7.54 Displacement of [3H]dexamethasone from human glucocorticoid receptor alpha 17467988
Glucocorticoid receptor EC50 = 42.0 nM 7.38 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor EC50 = 42.0 nM 7.38 Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate ce... 17467988
Glucocorticoid receptor EC50 = 1209.0 nM 5.92 Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12... 15808489
Glucocorticoid receptor EC50 = 1209.0 nM 5.92 Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse gluta... 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 5
17467988 10.1016/j.bmcl.2007.03.103 Unchecked 1

Data from ChEMBL 36 via Core Engine