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Compound Detail

CHEMBL1800984

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CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800984
Phase Preclinical
Structure Type MOL
InChI Key WFESRNFSHAPECN-KRWDZBQOSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.75
ALogP
5
HBA
2
HBD
71.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O3S
MW 366.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

EC50 4 meas. best 8.03
Ki 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.52 9.52 0.3 1
Glucocorticoid receptor
CHEMBL2034
 EC50 8.03 7.645 9.3 4
Progesterone receptor
CHEMBL208
 Ki 7.66 7.66 22.0 1
Estrogen receptor
CHEMBL206
 Ki 5.64 5.64 2300.0 1
Androgen receptor
CHEMBL1871
 Ki 5.63 5.63 2341.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.3 nM 9.52 Displacement of GS-red from GRapha by fluorescence polarization assay 21073190
Glucocorticoid receptor EC50 = 9.3 nM 8.03 Transrepression activity of glucocorticoid receptor in human A549 cells assessed... 21073190
Glucocorticoid receptor EC50 = 17.5 nM 7.76 Transrepression activity of glucocorticoid receptor in human A549 cells expressi... 21073190
Progesterone receptor Ki = 22.0 nM 7.66 Binding affinity to progesterone receptor by fluorescence polarization assay 21073190
Glucocorticoid receptor EC50 = 27.1 nM 7.57 Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... 21073190
Glucocorticoid receptor EC50 = 60.1 nM 7.22 Transactivation activity of glucocorticoid receptor ligand binding domain expres... 21073190
Estrogen receptor Ki = 2300.0 nM 5.64 Binding affinity to ERalpha by fluorescence polarization assay 21073190
Androgen receptor Ki = 2341.0 nM 5.63 Binding affinity to androgen receptor by fluorescence polarization assay 21073190

Literature References

PubMed DOI Target Context # Activities
21073190 10.1021/jm100957a Glucocorticoid receptor 9
21073190 10.1021/jm100957a Unchecked 3
21073190 10.1021/jm100957a Progesterone receptor 1
21073190 10.1021/jm100957a Androgen receptor 1
21073190 10.1021/jm100957a Estrogen receptor 1
21073190 10.1021/jm100957a Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine