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Compound Detail

CHEMBL267231

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

Basic Information

ChEMBL ID CHEMBL267231
Phase Preclinical
Structure Type MOL
InChI Key VKNDUDKNPQIQIQ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
6.57
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F2NO2
MW 383.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.21

Activity Summary

EC50 4 meas. best 7.75
Ki 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.66 8.66 2.2 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.75 7.1533 18.0 3
Unchecked
CHEMBL612545
 Ki 7.45 7.45 35.8 1
Glucocorticoid receptor
CHEMBL3368
 EC50 7.07 7.07 85.0 1
Androgen receptor
CHEMBL1871
 Ki 7.02 7.02 96.3 1
Progesterone receptor
CHEMBL208
 Ki 6.46 6.46 349.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.2 nM 8.66 Binding affinity towards human glucocorticoid receptor (GR) was determined using... 12620078
Glucocorticoid receptor EC50 = 18.0 nM 7.75 Transcriptional repression in HepG2 cells expressing human glucocorticoid recept... 12620078
Glucocorticoid receptor EC50 = 35.0 nM 7.46 Transcriptional activation in CV-1 cells expressing human glucocorticoid recepto... 12620078
Unchecked Ki = 35.8 nM 7.45 Binding affinity towards aldosterone receptor (Mineralocorticoid receptor) 12620078
Glucocorticoid receptor EC50 = 85.0 nM 7.07 Inhibition of concanavalin A stimulated rat splenocyte proliferation 12620078
Androgen receptor Ki = 96.3 nM 7.02 Binding affinity towards testosterone receptor 12620078
Progesterone receptor Ki = 349.0 nM 6.46 Displacement of [3H]progesterone from human Progesterone receptor A 12620078
Glucocorticoid receptor EC50 = 563.0 nM 6.25 Inhibition of concanavalin A stimulated T-cell proliferation in human PBMCs 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
12620078 10.1021/jm020335m Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine