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Compound Detail

CHEMBL1257572

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Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257572
Phase Preclinical
Structure Type MOL
InChI Key REEPFLFXEYDSCM-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
5.46
ALogP
4
HBA
3
HBD
65.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F4N2O2
MW 436.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 8.5
EC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.5 8.2429 3.2 7
Glucocorticoid receptor
CHEMBL2034
 EC50 7.9 7.9 12.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 3.162 nM 8.5 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743
Glucocorticoid receptor IC50 = 5.012 nM 8.3 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743
Glucocorticoid receptor IC50 = 5.012 nM 8.3 Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... 28043796
Glucocorticoid receptor IC50 = 5.012 nM 8.3 Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... 28043796
Glucocorticoid receptor IC50 = 6.31 nM 8.2 Binding affinity to human recombinant glucocorticoid receptor expressed in bacul... 20727743
Glucocorticoid receptor IC50 = 6.31 nM 8.2 Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... 28043796
Glucocorticoid receptor EC50 = 12.59 nM 7.9 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 20727743
Glucocorticoid receptor IC50 = 12.59 nM 7.9 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 28043796

Literature References

PubMed DOI Target Context # Activities
20727743 10.1016/j.bmcl.2010.07.125 Glucocorticoid receptor 7
28043796 10.1016/j.bmcl.2016.12.047 Glucocorticoid receptor 7
20727743 10.1016/j.bmcl.2010.07.125 Progesterone receptor 1
20727743 10.1016/j.bmcl.2010.07.125 Mineralocorticoid receptor 1
20727743 10.1016/j.bmcl.2010.07.125 Androgen receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Progesterone receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Androgen receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Mineralocorticoid receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Liver 1

Data from ChEMBL 36 via Core Engine