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Compound Detail

CHEMBL134277

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134277
Phase Preclinical
Structure Type MOL
InChI Key MYDJWFCWWHPKCH-FBHDLOMBSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
7.05
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.48
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 C24H20FNOS
MW 389.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 4 meas. best 7.0
Ki 3 meas. best 8.89
EC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 EC50 9.15 8.705 0.7 2
Progesterone receptor
CHEMBL208
 Ki 8.89 8.89 1.3 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.08 7.08 84.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 7.0 7.0 100.0 1
Androgen receptor
CHEMBL1871
 IC50 6.67 6.67 215.0 1
Androgen receptor
CHEMBL1871
 Ki 6.17 6.17 669.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.72 5.72 1900.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.46 5.46 3488.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor EC50 = 0.71 nM 9.15 Agonistic activity against human progesterone receptor in CV-1 cells 12954062
Progesterone receptor Ki = 1.3 nM 8.89 Binding affinity towards human progesterone receptor A isoform using progesteron... 12954062
Progesterone receptor EC50 = 5.5 nM 8.26 Agonistic activity against human progesterone receptor in T47D breast cancer cel... 12954062
Glucocorticoid receptor Ki = 84.0 nM 7.08 Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i... 12954062
Glucocorticoid receptor IC50 = 100.0 nM 7.0 Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M 12954062
Androgen receptor IC50 = 215.0 nM 6.67 Inhibition of human androgen receptor at 10e-12 to 10e-5 M 12954062
Androgen receptor Ki = 669.0 nM 6.17 Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF... 12954062
Mineralocorticoid receptor IC50 = 1900.0 nM 5.72 Inhibitory activity against human Mineralocorticoid receptor 12954062
Estrogen receptor IC50 = 3488.0 nM 5.46 Inhibition of binding to human estrogen receptor 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