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Compound Detail

CHEMBL336353

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336353
Phase Preclinical
Structure Type MOL
InChI Key CWXNSHLNBNLSSS-QFEZKATASA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
7.06
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27FN2O
MW 426.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.40

Activity Summary

Ki 3 meas. best 8.92
EC50 2 meas. best 8.57
IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.92 8.92 1.2 1
Progesterone receptor
CHEMBL208
 EC50 8.57 8.075 2.7 2
Glucocorticoid receptor
CHEMBL2034
 IC50 6.5 6.5 320.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 6.31 6.31 493.0 1
Androgen receptor
CHEMBL1871
 Ki 6.09 6.09 819.0 1
Androgen receptor
CHEMBL1871
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 1.2 nM 8.92 Binding affinity towards human progesterone receptor A isoform using progesteron... 12954062
Progesterone receptor EC50 = 2.7 nM 8.57 Agonistic activity against human progesterone receptor in CV-1 cells 12954062
Progesterone receptor EC50 = 26.0 nM 7.58 Agonistic activity against human progesterone receptor in T47D breast cancer cel... 12954062
Glucocorticoid receptor IC50 = 320.0 nM 6.5 Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M 12954062
Glucocorticoid receptor Ki = 493.0 nM 6.31 Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i... 12954062
Androgen receptor Ki = 819.0 nM 6.09 Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF... 12954062
Androgen receptor IC50 = 1500.0 nM 5.82 Inhibition of human androgen receptor at 10e-12 to 10e-5 M 12954062

Literature References

PubMed DOI Target Context # Activities
12954062 10.1021/jm020477g Progesterone receptor 5
12954062 10.1021/jm020477g Unchecked 4
12954062 10.1021/jm020477g Androgen receptor 3
12954062 10.1021/jm020477g Glucocorticoid receptor 3
12954062 10.1021/jm020477g Mineralocorticoid receptor 2
12954062 10.1021/jm020477g Estrogen receptor 2

Data from ChEMBL 36 via Core Engine