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Compound Detail

CHEMBL247234

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CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247234
Phase Preclinical
Structure Type MOL
InChI Key YGAPRLXEVVTMID-SANMLTNESA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.90
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 C26H31NO3S
MW 437.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

Ki 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.4 7.55 4.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 4.0 nM 8.4 Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed i... 17822897
Glucocorticoid receptor Ki = 4.0 nM 8.4 Displacement of [3H]dexamethasone from human recombinant GR 18226897
Glucocorticoid receptor Ki = 200.0 nM 6.7 Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as... 17822897
Glucocorticoid receptor Ki = 200.0 nM 6.7 Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexame... 18226897

Literature References

PubMed DOI Target Context # Activities
17822897 10.1016/j.bmcl.2007.07.055 Glucocorticoid receptor 2
18226897 10.1016/j.bmcl.2008.01.027 Glucocorticoid receptor 2
17822897 10.1016/j.bmcl.2007.07.055 Steroid hormone receptor ERR1 1
17822897 10.1016/j.bmcl.2007.07.055 Androgen receptor 1
17822897 10.1016/j.bmcl.2007.07.055 Mineralocorticoid receptor 1
17822897 10.1016/j.bmcl.2007.07.055 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine