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Compound Detail

CHEMBL311662

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

Basic Information

ChEMBL ID CHEMBL311662
Phase Preclinical
Structure Type MOL
InChI Key IPYQHDGIOUODBE-KKUQBAQOSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.80
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.58
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 C26H26F2N2O
MW 420.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.08

Activity Summary

EC50 7 meas. best 8.85
IC50 3 meas. best 8.6
Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 EC50 8.85 8.85 1.4 1
Glucocorticoid receptor
CHEMBL2034
 EC50 8.66 7.95 2.2 4
Glucocorticoid receptor
CHEMBL2034
 IC50 8.6 8.15 2.5 2
Glucocorticoid receptor
CHEMBL2034
 Ki 8.6 8.6 2.5 1
Glucocorticoid receptor
CHEMBL3368
 IC50 8.3 8.3 5.0 1
Glucocorticoid receptor
CHEMBL3368
 EC50 7.8 7.8 15.8 1
Glutamine synthetase
CHEMBL4612
 EC50 6.89 6.89 129.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 1.4 nM 8.85 Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... 15115388
Glucocorticoid receptor EC50 = 2.2 nM 8.66 Ability to induce human IL-6 assay in A549 lung carcinoma cell line. 15115388
Glucocorticoid receptor EC50 = 2.2 nM 8.66 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor IC50 = 2.5 nM 8.6 Compound was tested for inhibitory activity towards human glucocorticoid recepto... 15115388
Glucocorticoid receptor Ki = 2.5 nM 8.6 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor IC50 = 5.012 nM 8.3 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039
Glucocorticoid receptor EC50 = 15.85 nM 7.8 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039
Glucocorticoid receptor IC50 = 20.0 nM 7.7 Binding affinity for human glucocorticoid receptor 15115388
Glucocorticoid receptor EC50 = 57.2 nM 7.24 Glucocorticoid induced transactivation of human tyrosine amino transferase in He... 15115388
Glucocorticoid receptor EC50 = 57.0 nM 7.24 Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain ex... 20047280
Glutamine synthetase EC50 = 129.2 nM 6.89 Ability to induce human glutamine synthetase in skeletal muscle cells 15115388

Literature References

PubMed DOI Target Context # Activities
34676039 10.1021/acsmedchemlett.1c00379 Glucocorticoid receptor 8
20047280 10.1021/jm901551w Glucocorticoid receptor 5
15115388 10.1021/jm030585i Glucocorticoid receptor 4
20047280 10.1021/jm901551w Mineralocorticoid receptor 2
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
20047280 10.1021/jm901551w Androgen receptor 1

Data from ChEMBL 36 via Core Engine