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Compound Detail

CHEMBL453579

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CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453579
Phase Preclinical
Structure Type MOL
InChI Key NNEGFNICKYKFDF-FYSMJZIKSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
7.42
ALogP
2
HBA
1
HBD
21.3
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 C26H27F2NO
MW 407.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.77

Activity Summary

EC50 6 meas. best 9.3
IC50 2 meas. best 7.47
Ki 2 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 EC50 9.3 8.528 0.5 5
Progesterone receptor
CHEMBL208
 Ki 8.43 8.395 3.7 2
Glucocorticoid receptor
CHEMBL2034
 IC50 7.47 7.47 34.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.87 5.87 1350.0 1
Androgen receptor
CHEMBL1871
 EC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor EC50 = 0.5 nM 9.3 Agonist activity at human progesterone receptor 18553958
Progesterone receptor EC50 = 0.6 nM 9.22 Agonist activity at human progesterone receptor 18553958
Progesterone receptor EC50 = 3.5 nM 8.46 Agonist activity at human progesterone receptor in human T47D cells assessed as ... 18553958
Progesterone receptor Ki = 3.7 nM 8.43 Binding affinity at human progesterone receptor 18553958
Progesterone receptor EC50 = 4.3 nM 8.37 Agonist activity at human progesterone receptor in human T47D cells assessed as ... 18553958
Progesterone receptor Ki = 4.4 nM 8.36 Binding affinity at human progesterone receptor 18553958
Glucocorticoid receptor IC50 = 34.0 nM 7.47 Antagonist activity at human glucocorticoid receptor 18553958
Progesterone receptor EC50 = 50.8 nM 7.29 Agonist activity at human progesterone receptor 18553958
Mineralocorticoid receptor IC50 = 1350.0 nM 5.87 Antagonist activity at human mineralocorticoid receptor 18553958
Androgen receptor EC50 = 1800.0 nM 5.75 Agonist activity at human androgen receptor 18553958

Literature References

PubMed DOI Target Context # Activities
18553958 10.1021/jm8004256 Progesterone receptor 13
18553958 10.1021/jm8004256 Rattus norvegicus 7
18553958 10.1021/jm8004256 Unchecked 3
18553958 10.1021/jm8004256 Glucocorticoid receptor 3
18553958 10.1021/jm8004256 Mineralocorticoid receptor 3
18553958 10.1021/jm8004256 Androgen receptor 2
18553958 10.1021/jm8004256 Cynomolgus monkey 1
18553958 10.1021/jm8004256 Estrogen receptor 1
18553958 10.1021/jm8004256 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine