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Compound Detail

CHEMBL3315050

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CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3315050
Phase Preclinical
Structure Type MOL
InChI Key VGLQBWHHRNPDPV-QFIPXVFZSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.52
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26FN3O4
MW 475.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

EC50 4 meas. best 6.96
Ki 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 7.16 7.095 69.4 2
Glucocorticoid receptor
CHEMBL2034
 EC50 6.96 6.3325 109.1 4
Progesterone receptor
CHEMBL208
 Ki 4.91 4.91 12380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 69.4 nM 7.16 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 24980053
Glucocorticoid receptor Ki = 93.5 nM 7.03 Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of tes... -
Glucocorticoid receptor EC50 = 109.1 nM 6.96 Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... 24980053
Glucocorticoid receptor EC50 = 212.6 nM 6.67 Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... 24980053
Glucocorticoid receptor EC50 = 1046.0 nM 5.98 Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... 24980053
Glucocorticoid receptor EC50 = 1892.0 nM 5.72 Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... 24980053
Progesterone receptor Ki = 12380.0 nM 4.91 Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... 24980053

Literature References

PubMed DOI Target Context # Activities
24980053 10.1016/j.bmcl.2014.06.010 Glucocorticoid receptor 9
24980053 10.1016/j.bmcl.2014.06.010 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine