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Compound Detail

CHEMBL422268

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C=O)Oc1ccc(F)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422268
Phase Preclinical
Structure Type MOL
InChI Key DTHAYAUUSLOISY-MSXFZWOLSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
6.80
ALogP
3
HBA
1
HBD
38.3
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 C27H22FNO2
MW 411.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.11

Activity Summary

EC50 2 meas. best 7.96
Ki 1 meas. best 8.59

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 7.96 7.64 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 2.6 nM 8.59 Binding affinity towards human progesterone receptor A isoform using progesteron... 12954062
Progesterone receptor EC50 = 11.0 nM 7.96 Agonistic activity against human progesterone receptor in CV-1 cells 12954062
Progesterone receptor EC50 = 48.0 nM 7.32 Agonistic activity against human progesterone receptor in T47D breast cancer cel... 12954062

Literature References

PubMed DOI Target Context # Activities
12954062 10.1021/jm020477g Progesterone receptor 5

Data from ChEMBL 36 via Core Engine