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Compound Detail

CHEMBL310570

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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310570
Phase Preclinical
Structure Type MOL
InChI Key ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.73
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.60
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 C24H25FN2OS
MW 408.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

EC50 10 meas. best 9.02
IC50 2 meas. best 9.1
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.1 9.1 0.8 2
Glucocorticoid receptor
CHEMBL2034
 Ki 9.1 9.1 0.8 1
Glucocorticoid receptor
CHEMBL2034
 EC50 9.02 8.225 1.0 6
Glucocorticoid receptor
CHEMBL3144
 EC50 8.28 8.18 5.2 2
Mus musculus
CHEMBL375
 EC50 8.28 8.28 5.2 1
Glutamine synthetase
CHEMBL4612
 EC50 7.85 7.85 14.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.8 nM 9.1 Compound was tested for inhibitory activity towards human glucocorticoid recepto... 15115388
Glucocorticoid receptor IC50 = 0.8 nM 9.1 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Glucocorticoid receptor Ki = 0.8 nM 9.1 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor EC50 = 0.96 nM 9.02 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Glucocorticoid receptor EC50 = 1.0 nM 9.0 Ability to induce human IL-6 assay in A549 lung carcinoma cell line. 15115388
Glucocorticoid receptor EC50 = 1.0 nM 9.0 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Mus musculus EC50 = 5.2 nM 8.28 Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... 15115388
Glucocorticoid receptor EC50 = 5.2 nM 8.28 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor EC50 = 8.3 nM 8.08 Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12... 15808489
Glutamine synthetase EC50 = 14.2 nM 7.85 Ability to induce human glutamine synthetase in skeletal muscle cells 15115388
Glucocorticoid receptor EC50 = 35.6 nM 7.45 Glucocorticoid induced transactivation of human tyrosine amino transferase in He... 15115388
Glucocorticoid receptor EC50 = 36.0 nM 7.44 Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cel... 15808489
Glucocorticoid receptor EC50 = 36.0 nM 7.44 Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain ex... 20047280

Literature References

PubMed DOI Target Context # Activities
15808489 10.1016/j.bmcl.2005.02.009 Glucocorticoid receptor 5
20047280 10.1021/jm901551w Glucocorticoid receptor 5
15115388 10.1021/jm030585i Glucocorticoid receptor 3
20047280 10.1021/jm901551w Mineralocorticoid receptor 2
15115388 10.1021/jm030585i Glutamine synthetase 1
15115388 10.1021/jm030585i Mus musculus 1
20047280 10.1021/jm901551w Androgen receptor 1

Data from ChEMBL 36 via Core Engine