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Compound Detail

CHEMBL78625

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CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78625
Phase Preclinical
Structure Type MOL
InChI Key WDSPVCXWXOIFRA-HUVFLSCGSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.37
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O2
MW 346.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.46

Activity Summary

Ki 6 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.77 9.084 0.2 5
Androgen receptor
CHEMBL1871
 Ki 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.17 nM 9.77 Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor 12036351
Glucocorticoid receptor Ki = 0.17 nM 9.77 Displacement of [3H]DEX from human glucocorticoid receptor 20334371
Glucocorticoid receptor Ki = 0.6 nM 9.22 Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed i... 17822897
Glucocorticoid receptor Ki = 4.0 nM 8.4 Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as... 17822897
Glucocorticoid receptor Ki = 5.5 nM 8.26 Binding affinity to glucocorticoid receptor in SW1353 cells by whole-cell bindin... 17822897
Androgen receptor Ki = 650.0 nM 6.19 Displacement of [3H]DHT from human Androgen receptor 12036351

Literature References

PubMed DOI Target Context # Activities
12036351 10.1021/jm0105530 Glucocorticoid receptor 3
17822897 10.1016/j.bmcl.2007.07.055 Glucocorticoid receptor 3
12036351 10.1021/jm0105530 Progesterone receptor 2
20334371 10.1021/jm901452y Glucocorticoid receptor 2
12036351 10.1021/jm0105530 Androgen receptor 1
12036351 10.1021/jm0105530 Estrogen receptor 1
12036351 10.1021/jm0105530 Estrogen receptor beta 1
12036351 10.1021/jm0105530 Mineralocorticoid receptor 1
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