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Compound Detail

CHEMBL1800985

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CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800985
Phase Preclinical
Structure Type MOL
InChI Key ZSMCHXGGQCKXMY-INIZCTEOSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
4.15
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.73
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 C19H17N3O3S
MW 367.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

EC50 8 meas. best 8.46
Ki 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.1 9.1 0.8 2
Glucocorticoid receptor
CHEMBL2034
 EC50 8.46 7.67 3.5 8
Progesterone receptor
CHEMBL208
 Ki 7.28 7.28 53.0 2
Androgen receptor
CHEMBL1871
 Ki 6.16 6.16 696.0 2
Estrogen receptor
CHEMBL206
 Ki 5.26 5.26 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.8 nM 9.1 Displacement of GS-red from GRapha by fluorescence polarization assay 21073190
Glucocorticoid receptor Ki = 0.8 nM 9.1 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 3.5 nM 8.46 Transrepression activity of glucocorticoid receptor in human A549 cells assessed... 21073190
Glucocorticoid receptor EC50 = 3.5 nM 8.46 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 7.8 nM 8.11 Transrepression activity of glucocorticoid receptor in human A549 cells expressi... 21073190
Glucocorticoid receptor EC50 = 7.8 nM 8.11 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Progesterone receptor Ki = 53.0 nM 7.28 Binding affinity to progesterone receptor by fluorescence polarization assay 21073190
Progesterone receptor Ki = 53.0 nM 7.28 Displacement of fluorescently labeled ligand from progesterone receptor by fluor... 21899328
Glucocorticoid receptor EC50 = 85.7 nM 7.07 Transactivation activity of glucocorticoid receptor ligand binding domain expres... 21073190
Glucocorticoid receptor EC50 = 85.7 nM 7.07 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Glucocorticoid receptor EC50 = 91.3 nM 7.04 Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... 21073190
Glucocorticoid receptor EC50 = 91.3 nM 7.04 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328
Androgen receptor Ki = 696.0 nM 6.16 Binding affinity to androgen receptor by fluorescence polarization assay 21073190
Androgen receptor Ki = 696.0 nM 6.16 Displacement of fluorescently labeled ligand from androgen receptor by fluoresce... 21899328
Estrogen receptor Ki = 5500.0 nM 5.26 Binding affinity to ERalpha by fluorescence polarization assay 21073190
Estrogen receptor Ki = 5500.0 nM 5.26 Displacement of fluorescently labeled ligand from ERalpha receptor by fluorescen... 21899328

Literature References

PubMed DOI Target Context # Activities
21073190 10.1021/jm100957a Glucocorticoid receptor 9
21899328 10.1021/jm200879j Glucocorticoid receptor 9
21073190 10.1021/jm100957a Rattus norvegicus 8
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
21899328 10.1021/jm200879j Mineralocorticoid receptor 1
21899328 10.1021/jm200879j Estrogen receptor 1
21899328 10.1021/jm200879j Androgen receptor 1
21899328 10.1021/jm200879j Progesterone receptor 1

Data from ChEMBL 36 via Core Engine