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Compound Detail

CHEMBL247600

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COc1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247600
Phase Preclinical
Structure Type MOL
InChI Key SHBJUIKBHFNIBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
3.62
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO5S
MW 441.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.11

Activity Summary

Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1300.0 nM 5.89 Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed i... 17822897

Literature References

PubMed DOI Target Context # Activities
17822897 10.1016/j.bmcl.2007.07.055 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine