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Compound Detail

CHEMBL1911270

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CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911270
Phase Preclinical
Structure Type MOL
InChI Key OCUTXFAZWPHZOT-QFIPXVFZSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
5.20
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O3S
MW 499.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.29

Activity Summary

EC50 9 meas. best 8.34
Ki 4 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.76 8.74 1.7 2
Glucocorticoid receptor
CHEMBL2034
 EC50 8.34 7.3289 4.6 9
Progesterone receptor
CHEMBL208
 Ki 5.91 5.865 1228.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.74 nM 8.76 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor Ki = 1.9 nM 8.72 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 24980053
Glucocorticoid receptor EC50 = 4.6 nM 8.34 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 12.2 nM 7.91 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 22.7 nM 7.64 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328
Glucocorticoid receptor EC50 = 33.2 nM 7.48 Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... 24980053
Glucocorticoid receptor EC50 = 33.8 nM 7.47 Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... 24980053
Glucocorticoid receptor EC50 = 42.7 nM 7.37 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... 21899328
Glucocorticoid receptor EC50 = 89.0 nM 7.05 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Glucocorticoid receptor EC50 = 242.0 nM 6.62 Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... 24980053
Glucocorticoid receptor EC50 = 830.0 nM 6.08 Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... 24980053
Progesterone receptor Ki = 1228.0 nM 5.91 Displacement of fluorescently labeled ligand from progesterone receptor by fluor... 21899328
Progesterone receptor Ki = 1529.0 nM 5.82 Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... 24980053

Literature References

PubMed DOI Target Context # Activities
21899328 10.1021/jm200879j Glucocorticoid receptor 11
24980053 10.1016/j.bmcl.2014.06.010 Glucocorticoid receptor 9
21899328 10.1021/jm200879j Mineralocorticoid receptor 1
21899328 10.1021/jm200879j Estrogen receptor 1
21899328 10.1021/jm200879j Progesterone receptor 1
24980053 10.1016/j.bmcl.2014.06.010 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine