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Compound Detail

CHEMBL302362

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302362
Phase Preclinical
Structure Type MOL
InChI Key YXKBVHXOKVRRKO-IWIPYMOSSA-N

Known Names

LG-120838
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
1
Known Names

Molecular Properties

379.5
MW (Da)
7.16
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.48
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 C27H25NO
MW 379.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.03

Activity Summary

Ki 5 meas. best 9.18
EC50 4 meas. best 8.24
IC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.18 9.18 0.7 3
Progesterone receptor
CHEMBL208
 EC50 8.24 8.0675 5.7 4
Glucocorticoid receptor
CHEMBL2034
 Ki 6.25 6.25 564.0 1
Androgen receptor
CHEMBL1871
 Ki 6.07 6.07 844.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 5.98 5.98 1050.0 1
Androgen receptor
CHEMBL1871
 IC50 5.97 5.97 1062.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.66 nM 9.18 Binding affinity towards human progesterone receptor A isoform using progesteron... 12954062
Progesterone receptor Ki = 0.66 nM 9.18 Binding affinity to human progesterone receptor 12781197
Progesterone receptor Ki = 0.66 nM 9.18 Binding affinity against human progesterone receptor 9784110
Progesterone receptor EC50 = 5.7 nM 8.24 Agonistic activity against human progesterone receptor in CV-1 cells 12954062
Progesterone receptor EC50 = 5.7 nM 8.24 Effective concentration for agonist activity towards human progesterone receptor... 12781197
Progesterone receptor EC50 = 5.7 nM 8.24 Effective concentration (EC50) against human progesterone receptor expressed in ... 9784110
Progesterone receptor EC50 = 28.0 nM 7.55 Agonistic activity against human progesterone receptor in T47D breast cancer cel... 12954062
Glucocorticoid receptor Ki = 564.0 nM 6.25 Binding affinity against human glucocorticoid receptor expressed in SF-12 cells 9784110
Androgen receptor Ki = 844.0 nM 6.07 Binding affinity against human androgen receptor 9784110
Glucocorticoid receptor IC50 = 1050.0 nM 5.98 Inhibitory activity (IC50) against human glucocorticoid receptor expressed in CV... 9784110
Androgen receptor IC50 = 1062.0 nM 5.97 Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cel... 9784110

Literature References

PubMed DOI Target Context # Activities
12954062 10.1021/jm020477g Progesterone receptor 5
12781197 10.1016/s0960-894x(03)00255-5 Progesterone receptor 5
9784110 10.1021/jm980366a Progesterone receptor 4
9784110 10.1021/jm980366a Androgen receptor 3
9784110 10.1021/jm980366a Glucocorticoid receptor 3
9784110 10.1021/jm980366a Mineralocorticoid receptor 2
9784110 10.1021/jm980366a Estrogen receptor 2
9784110 10.1021/jm980366a CV-1 1

Data from ChEMBL 36 via Core Engine