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Compound Detail

CHEMBL247233

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O=C1C=C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247233
Phase Preclinical
Structure Type MOL
InChI Key TYWKLNWWKKALNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.62
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F3NO3S
MW 449.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.39

Activity Summary

Ki 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 4450.0 nM 5.35 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