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Compound Detail

CHEMBL102754

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102754
Phase Preclinical
Structure Type MOL
InChI Key WNRXXFMGMKLIHP-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
7.24
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.46
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 C25H21ClFNO
MW 405.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

IC50 4 meas. best 6.77
Ki 3 meas. best 9.39
EC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.39 9.39 0.4 1
Progesterone receptor
CHEMBL208
 EC50 7.77 7.77 17.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.41 7.41 39.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.77 6.77 171.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.87 5.87 1358.0 1
Androgen receptor
CHEMBL1871
 Ki 5.84 5.84 1457.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.84 5.84 1449.0 1
Androgen receptor
CHEMBL1871
 IC50 5.66 5.66 2205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.41 nM 9.39 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 17.0 nM 7.77 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 39.0 nM 7.41 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Glucocorticoid receptor IC50 = 171.0 nM 6.77 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
Mineralocorticoid receptor IC50 = 1358.0 nM 5.87 Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of... 9464360
Estrogen receptor IC50 = 1449.0 nM 5.84 Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel... 9464360
Androgen receptor Ki = 1457.0 nM 5.84 Binding affinity was determined on Human androgen receptor (hAR) using progester... 9464360
Androgen receptor IC50 = 2205.0 nM 5.66 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360

Literature References

PubMed DOI Target Context # Activities
9464360 10.1021/jm9705768 Progesterone receptor 5
9464360 10.1021/jm9705768 Androgen receptor 3
9464360 10.1021/jm9705768 Glucocorticoid receptor 3
9464360 10.1021/jm9705768 Mineralocorticoid receptor 2
9464360 10.1021/jm9705768 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine