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Compound Detail

CHEMBL318513

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318513
Phase Preclinical
Structure Type MOL
InChI Key CTCHAYJBEBAVDT-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
7.46
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.44
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 C26H22F3NO
MW 421.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 6.5
Ki 3 meas. best 8.59
EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.59 8.59 2.6 1
Progesterone receptor
CHEMBL208
 EC50 7.89 7.89 13.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.36 7.36 44.0 1
Androgen receptor
CHEMBL1871
 IC50 6.5 6.5 315.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.3 6.3 505.0 1
Androgen receptor
CHEMBL1871
 Ki 6.1 6.1 795.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.81 5.81 1537.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.65 5.65 2219.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 2.6 nM 8.59 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 13.0 nM 7.89 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 44.0 nM 7.36 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Androgen receptor IC50 = 315.0 nM 6.5 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360
Glucocorticoid receptor IC50 = 505.0 nM 6.3 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
Androgen receptor Ki = 795.0 nM 6.1 Binding affinity was determined on Human androgen receptor (hAR) using progester... 9464360
Estrogen receptor IC50 = 1537.0 nM 5.81 Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel... 9464360
Mineralocorticoid receptor IC50 = 2219.0 nM 5.65 Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of... 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