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Compound Detail

CHEMBL1911279

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CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911279
Phase Preclinical
Structure Type MOL
InChI Key MYDJGYVACPZCPA-DEOSSOPVSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

559.6
MW (Da)
5.11
ALogP
8
HBA
1
HBD
106.5
PSA (Ų)
0.36
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 C29H26FN5O4S
MW 559.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.58

Activity Summary

EC50 8 meas. best 7.93
Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.57 8.57 2.7 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.93 7.49 11.7 5
Blood
CHEMBL613416
 EC50 6.42 6.2833 382.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.7 nM 8.57 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 11.7 nM 7.93 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 11.7 nM 7.93 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 34.4 nM 7.46 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... 21899328
Glucocorticoid receptor EC50 = 78.9 nM 7.1 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Glucocorticoid receptor EC50 = 93.0 nM 7.03 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328
Blood EC50 = 382.0 nM 6.42 Antiinflammatory activity in human whole blood assessed as inhibition of TNF-alp... 21899328
Blood EC50 = 469.0 nM 6.33 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 21899328
Blood EC50 = 789.0 nM 6.1 Antiinflammatory activity in human whole blood assessed as inhibition of IL-1bet... 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