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Compound Detail

CHEMBL418990

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccc(F)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418990
Phase Preclinical
Structure Type MOL
InChI Key SLVCUSXEYXHJIW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
7.60
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.39
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 C26H21F4NO
MW 439.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.21

Activity Summary

EC50 1 meas. best 8.0
Ki 1 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.11 9.11 0.8 1
Progesterone receptor
CHEMBL208
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.78 nM 9.11 The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells. 9464361
Progesterone receptor EC50 = 10.0 nM 8.0 Agonistic activity was measured for modulation of hPR-B (human progesterone rece... 9464361

Literature References

PubMed DOI Target Context # Activities
9464361 10.1021/jm9705770 Progesterone receptor 3

Data from ChEMBL 36 via Core Engine