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Compound Detail

CHEMBL1911280

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CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)c(F)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911280
Phase Preclinical
Structure Type MOL
InChI Key KQCIVCUQISQLIX-DEOSSOPVSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
5.88
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26FN5O3S
MW 543.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.46

Activity Summary

EC50 8 meas. best 7.6
Ki 1 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.71 8.71 2.0 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.6 6.998 25.0 5
Blood
CHEMBL613416
 EC50 6.62 6.1867 238.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.96 nM 8.71 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 25.0 nM 7.6 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 29.2 nM 7.54 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 177.0 nM 6.75 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Glucocorticoid receptor EC50 = 205.0 nM 6.69 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... 21899328
Blood EC50 = 238.0 nM 6.62 Antiinflammatory activity in human whole blood assessed as inhibition of IL-1bet... 21899328
Glucocorticoid receptor EC50 = 389.0 nM 6.41 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328
Blood EC50 = 886.0 nM 6.05 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 21899328
Blood EC50 = 1295.0 nM 5.89 Antiinflammatory activity in human whole blood assessed as inhibition of TNF-alp... 21899328

Literature References

PubMed DOI Target Context # Activities
21899328 10.1021/jm200879j Glucocorticoid receptor 11
21899328 10.1021/jm200879j Blood 6

Data from ChEMBL 36 via Core Engine