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Compound Detail

CHEMBL82546

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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82546
Phase Preclinical
Structure Type MOL
InChI Key SJFOBBRNTWNCES-AFESJLNVSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.50
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F2N2O
MW 420.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.01

Activity Summary

EC50 8 meas. best 8.49
IC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.55 8.445 2.8 2
Glucocorticoid receptor
CHEMBL2034
 EC50 8.49 7.245 3.2 4
Glucocorticoid receptor
CHEMBL3144
 EC50 8.43 8.1 3.7 2
Mus musculus
CHEMBL375
 EC50 8.43 8.43 3.7 1
Glutamine synthetase
CHEMBL4612
 EC50 7.27 7.27 53.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 2.8 nM 8.55 Compound was tested for inhibitory activity towards human glucocorticoid recepto... 15115388
Glucocorticoid receptor EC50 = 3.2 nM 8.49 Ability to induce human IL-6 assay in A549 lung carcinoma cell line. 15115388
Glucocorticoid receptor EC50 = 3.2 nM 8.49 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Mus musculus EC50 = 3.7 nM 8.43 Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... 15115388
Glucocorticoid receptor EC50 = 3.7 nM 8.43 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor IC50 = 4.6 nM 8.34 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Glucocorticoid receptor EC50 = 17.0 nM 7.77 Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12... 15808489
Glutamine synthetase EC50 = 53.7 nM 7.27 Ability to induce human glutamine synthetase in skeletal muscle cells 15115388
Glucocorticoid receptor EC50 = 1004.0 nM 6.0 Glucocorticoid induced transactivation of human tyrosine amino transferase in He... 15115388
Glucocorticoid receptor EC50 = 1004.0 nM 6.0 Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cel... 15808489

Literature References

PubMed DOI Target Context # Activities
15808489 10.1016/j.bmcl.2005.02.009 Glucocorticoid receptor 5
15115388 10.1021/jm030585i Glucocorticoid receptor 3
15115388 10.1021/jm030585i Glutamine synthetase 1
15115388 10.1021/jm030585i Mus musculus 1

Data from ChEMBL 36 via Core Engine