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Compound Detail

CHEMBL440454

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C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440454
Phase Preclinical
Structure Type MOL
InChI Key FTXXHRFFVNCHHO-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
6.01
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O
MW 346.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.64

Activity Summary

EC50 4 meas. best 7.72
Ki 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.15 8.15 7.0 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.72 7.2 19.0 3
Glucocorticoid receptor
CHEMBL3368
 EC50 7.32 7.32 48.0 1
Unchecked
CHEMBL612545
 Ki 6.6 6.6 251.0 1
Androgen receptor
CHEMBL1871
 Ki 5.59 5.59 2590.0 1
Progesterone receptor
CHEMBL208
 Ki 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 7.0 nM 8.15 Binding affinity towards human glucocorticoid receptor (GR) was determined using... 12620078
Glucocorticoid receptor EC50 = 19.0 nM 7.72 Transcriptional repression in HepG2 cells expressing human glucocorticoid recept... 12620078
Glucocorticoid receptor EC50 = 32.0 nM 7.5 Transcriptional activation in CV-1 cells expressing human glucocorticoid recepto... 12620078
Glucocorticoid receptor EC50 = 48.0 nM 7.32 Inhibition of concanavalin A stimulated rat splenocyte proliferation 12620078
Unchecked Ki = 251.0 nM 6.6 Binding affinity towards aldosterone receptor (Mineralocorticoid receptor) 12620078
Glucocorticoid receptor EC50 = 418.0 nM 6.38 Inhibition of concanavalin A stimulated T-cell proliferation in human PBMCs 12620078
Androgen receptor Ki = 2590.0 nM 5.59 Binding affinity towards testosterone receptor 12620078
Progesterone receptor Ki = 2920.0 nM 5.54 Displacement of [3H]progesterone from human Progesterone receptor A 12620078

Literature References

PubMed DOI Target Context # Activities
12620078 10.1021/jm020335m Glucocorticoid receptor 9
12620078 10.1021/jm020335m Unchecked 2
12620078 10.1021/jm020335m Progesterone receptor 1
12620078 10.1021/jm020335m Androgen receptor 1

Data from ChEMBL 36 via Core Engine