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Compound Detail

CHEMBL1801009

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CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801009
Phase Preclinical
Structure Type MOL
InChI Key PCJNAMBTUJABGN-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.78
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN2O2S
MW 370.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

EC50 4 meas. best 7.42
Ki 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.22 9.22 0.6 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.42 7.0225 37.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.6 nM 9.22 Displacement of GS-red from GRapha by fluorescence polarization assay 21073190
Glucocorticoid receptor EC50 = 37.7 nM 7.42 Transrepression activity of glucocorticoid receptor in human A549 cells assessed... 21073190
Glucocorticoid receptor EC50 = 51.1 nM 7.29 Transrepression activity of glucocorticoid receptor in human A549 cells expressi... 21073190
Glucocorticoid receptor EC50 = 197.0 nM 6.71 Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... 21073190
Glucocorticoid receptor EC50 = 216.4 nM 6.67 Transactivation activity of glucocorticoid receptor ligand binding domain expres... 21073190

Literature References

PubMed DOI Target Context # Activities
21073190 10.1021/jm100957a Glucocorticoid receptor 9

Data from ChEMBL 36 via Core Engine