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Compound Detail

CHEMBL102403

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102403
Phase Preclinical
Structure Type MOL
InChI Key NTXRXSSTKKNELF-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
6.75
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.51
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 C26H25NO
MW 367.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.39

Activity Summary

IC50 5 meas. best 6.6
Ki 3 meas. best 8.64
EC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.64 8.64 2.3 1
Progesterone receptor
CHEMBL208
 EC50 7.43 7.43 37.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.1 7.1 80.0 1
Progesterone receptor
CHEMBL208
 IC50 6.6 6.6 250.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.53 6.53 294.0 1
Androgen receptor
CHEMBL1871
 IC50 5.91 5.91 1239.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.8 5.8 1592.0 1
Androgen receptor
CHEMBL1871
 Ki 5.63 5.63 2330.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.62 5.62 2395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 2.3 nM 8.64 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 37.0 nM 7.43 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 80.0 nM 7.1 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Progesterone receptor IC50 = 250.0 nM 6.6 Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1... 9464360
Glucocorticoid receptor IC50 = 294.0 nM 6.53 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
Androgen receptor IC50 = 1239.0 nM 5.91 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360
Mineralocorticoid receptor IC50 = 1592.0 nM 5.8 Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of... 9464360
Androgen receptor Ki = 2330.0 nM 5.63 Binding affinity was determined on Human androgen receptor (hAR) using progester... 9464360
Estrogen receptor IC50 = 2395.0 nM 5.62 Antagonistic activity was determined in Human estrogen receptor(hER) 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