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Compound Detail

CHEMBL1801004

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CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801004
Phase Preclinical
Structure Type MOL
InChI Key BETRLAMNDBJTLO-INIZCTEOSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.04
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.73
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 C19H19N3O2S
MW 353.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

EC50 7 meas. best 7.69
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.96 8.94 1.1 2
Glucocorticoid receptor
CHEMBL2034
 EC50 7.69 7.0629 20.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.1 nM 8.96 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 23953070
Glucocorticoid receptor Ki = 1.2 nM 8.92 Displacement of GS-red from GRapha by fluorescence polarization assay 21073190
Glucocorticoid receptor EC50 = 20.3 nM 7.69 Transrepression activity of glucocorticoid receptor in human A549 cells expressi... 21073190
Glucocorticoid receptor EC50 = 21.0 nM 7.68 Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... 23953070
Glucocorticoid receptor EC50 = 21.0 nM 7.68 Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... 23953070
Glucocorticoid receptor EC50 = 27.5 nM 7.56 Transrepression activity of glucocorticoid receptor in human A549 cells assessed... 21073190
Glucocorticoid receptor EC50 = 380.2 nM 6.42 Transactivation activity of glucocorticoid receptor ligand binding domain expres... 21073190
Glucocorticoid receptor EC50 = 526.0 nM 6.28 Transactivation of glucocorticoid receptor ligand binding domain (unknown origin... 23953070
Glucocorticoid receptor EC50 = 748.5 nM 6.13 Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... 21073190

Literature References

PubMed DOI Target Context # Activities
21073190 10.1021/jm100957a Glucocorticoid receptor 9
23953070 10.1016/j.bmcl.2013.06.089 Glucocorticoid receptor 7

Data from ChEMBL 36 via Core Engine