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Compound Detail

CHEMBL79807

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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79807
Phase Preclinical
Structure Type MOL
InChI Key LMWKGVHGBOZNCF-VJTSUQJLSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.63
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.61
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 C25H24F2N2O
MW 406.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

EC50 7 meas. best 8.01
IC50 5 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.28 8.2333 5.3 3
Unchecked
CHEMBL612545
 IC50 8.28 8.28 5.3 1
Glucocorticoid receptor
CHEMBL2034
 EC50 8.01 7.9225 9.7 4
Glucocorticoid receptor
CHEMBL3368
 IC50 8.0 8.0 10.0 1
Mus musculus
CHEMBL375
 EC50 7.67 7.67 21.6 1
Glucocorticoid receptor
CHEMBL3144
 EC50 7.66 7.66 22.0 1
Glucocorticoid receptor
CHEMBL3368
 EC50 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 5.3 nM 8.28 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Unchecked IC50 = 5.3 nM 8.28 Displacement of [3H]dexamethasone from human glucocorticoid receptor alpha 17467988
Glucocorticoid receptor IC50 = 6.2 nM 8.21 Compound was tested for inhibitory activity towards human glucocorticoid recepto... 15115388
Glucocorticoid receptor IC50 = 6.2 nM 8.21 Binding affinity for human glucocorticoid receptor 15115388
Glucocorticoid receptor EC50 = 9.7 nM 8.01 Ability to induce human IL-6 assay in A549 lung carcinoma cell line. 15115388
Glucocorticoid receptor EC50 = 9.7 nM 8.01 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Glucocorticoid receptor EC50 = 9.7 nM 8.01 Activity at human glucocorticoid receptor in human A549 cells assessed as repres... 17467988
Glucocorticoid receptor IC50 = 10.0 nM 8.0 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039
Mus musculus EC50 = 21.6 nM 7.67 Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... 15115388
Glucocorticoid receptor EC50 = 22.0 nM 7.66 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor EC50 = 22.0 nM 7.66 Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate ce... 17467988
Glucocorticoid receptor EC50 = 79.43 nM 7.1 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039

Literature References

PubMed DOI Target Context # Activities
17467988 10.1016/j.bmcl.2007.03.103 Glucocorticoid receptor 8
34676039 10.1021/acsmedchemlett.1c00379 Glucocorticoid receptor 8
15808489 10.1016/j.bmcl.2005.02.009 Glucocorticoid receptor 5
15115388 10.1021/jm030585i Glucocorticoid receptor 4
15115388 10.1021/jm030585i Glutamine synthetase 1
15115388 10.1021/jm030585i Mus musculus 1
15115388 10.1021/jm030585i Progesterone receptor 1
15115388 10.1021/jm030585i Mineralocorticoid receptor 1
15115388 10.1021/jm030585i Androgen receptor 1
15115388 10.1021/jm030585i Estrogen receptor 1
17467988 10.1016/j.bmcl.2007.03.103 Unchecked 1

Data from ChEMBL 36 via Core Engine