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Compound Detail

CHEMBL514630

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CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514630
Phase Preclinical
Structure Type MOL
InChI Key ICFLHQGITDWVMH-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3OS
MW 361.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

EC50 7 meas. best 8.28
Ki 4 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.89 8.095 1.3 2
Glucocorticoid receptor
CHEMBL2034
 EC50 8.28 7.3243 5.2 7
Progesterone receptor
CHEMBL208
 Ki 7.46 7.46 35.0 1
Androgen receptor
CHEMBL1871
 Ki 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.3 nM 8.89 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor EC50 = 5.2 nM 8.28 Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed... 19321341
Glucocorticoid receptor EC50 = 8.3 nM 8.08 Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed... 19321341
Glucocorticoid receptor EC50 = 11.4 nM 7.94 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Glucocorticoid receptor EC50 = 16.9 nM 7.77 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Progesterone receptor Ki = 35.0 nM 7.46 Displacement of radioligand from progesterone receptor by fluorescence polarizat... 19321341
Glucocorticoid receptor Ki = 49.7 nM 7.3 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor EC50 = 110.9 nM 6.96 Agonist activity at GR ligand binding domain expressed in human NP1 cells assess... 19321341
Glucocorticoid receptor EC50 = 151.8 nM 6.82 Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed... 19321341
Glucocorticoid receptor EC50 = 3835.0 nM 5.42 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Androgen receptor Ki = 9300.0 nM 5.03 Displacement of radioligand from androgen receptor by fluorescence polarization ... 19321341

Literature References

PubMed DOI Target Context # Activities
19321341 10.1016/j.bmcl.2009.03.006 Glucocorticoid receptor 18
19321341 10.1016/j.bmcl.2009.03.006 Mineralocorticoid receptor 2
19321341 10.1016/j.bmcl.2009.03.006 Progesterone receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Estrogen receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Androgen receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Unchecked 1

Data from ChEMBL 36 via Core Engine