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Compound Detail

CHEMBL132363

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132363
Phase Preclinical
Structure Type MOL
InChI Key MEFYNCWNNHNHMN-QRVIBDJDSA-N
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
6.69
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN2O
MW 398.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

EC50 2 meas. best 8.35
IC50 2 meas. best 6.73
Ki 2 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.38 9.38 0.4 1
Progesterone receptor
CHEMBL208
 EC50 8.35 8.135 4.5 2
Glucocorticoid receptor
CHEMBL2034
 IC50 6.73 6.73 188.0 1
Androgen receptor
CHEMBL1871
 IC50 6.69 6.69 203.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 6.06 6.06 874.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.42 nM 9.38 Binding affinity towards human progesterone receptor A isoform using progesteron... 12954062
Progesterone receptor EC50 = 4.5 nM 8.35 Agonistic activity against human progesterone receptor in CV-1 cells 12954062
Progesterone receptor EC50 = 12.0 nM 7.92 Agonistic activity against human progesterone receptor in T47D breast cancer cel... 12954062
Glucocorticoid receptor IC50 = 188.0 nM 6.73 Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M 12954062
Androgen receptor IC50 = 203.0 nM 6.69 Inhibition of human androgen receptor at 10e-12 to 10e-5 M 12954062
Glucocorticoid receptor Ki = 874.0 nM 6.06 Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i... 12954062

Literature References

PubMed DOI Target Context # Activities
12954062 10.1021/jm020477g Progesterone receptor 5
12954062 10.1021/jm020477g Unchecked 4
12954062 10.1021/jm020477g Androgen receptor 3
12954062 10.1021/jm020477g Glucocorticoid receptor 3
12954062 10.1021/jm020477g Mineralocorticoid receptor 2
12954062 10.1021/jm020477g Estrogen receptor 2

Data from ChEMBL 36 via Core Engine