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Compound Detail

CHEMBL428125

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1F)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428125
Phase Preclinical
Structure Type MOL
InChI Key SPUBTRMPNKJDHZ-FMCGGJTJSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
7.13
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.47
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 C26H21F2NO
MW 401.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

EC50 1 meas. best 7.66
IC50 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CV-1
CHEMBL613507
 IC50 8.49 8.49 3.2 1
Progesterone receptor
CHEMBL208
 EC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CV-1 IC50 = 3.2 nM 8.49 Inhibitory concentration in CV-1 cell 9784110
Progesterone receptor EC50 = 22.0 nM 7.66 Effective concentration (EC50) against human progesterone receptor expressed in ... 9784110

Literature References

PubMed DOI Target Context # Activities
9784110 10.1021/jm980366a Progesterone receptor 3
9784110 10.1021/jm980366a CV-1 1

Data from ChEMBL 36 via Core Engine