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Compound Detail

CHEMBL247814

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CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(N)cc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247814
Phase Preclinical
Structure Type MOL
InChI Key VYPZJTQBLOZFDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.48
ALogP
4
HBA
1
HBD
80.5
PSA (Ų)
0.69
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 C26H32N2O3S
MW 452.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 99.0 nM 7.0 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 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