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Compound Detail

CHEMBL266282

AL-43
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C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266282
Name AL-43
Phase Preclinical
Structure Type MOL
InChI Key CZSDJYXNNJQXBB-UHFFFAOYSA-N
7
Targets
29
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
5.98
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.69
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 C23H25NO2
MW 347.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.78

Activity Summary

EC50 16 meas. best 8.16
Ki 9 meas. best 8.85
IC50 4 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.85 8.2175 1.4 4
Glucocorticoid receptor
CHEMBL2034
 EC50 8.16 7.2767 6.9 9
Glucocorticoid receptor
CHEMBL2034
 IC50 8.16 7.845 6.9 4
Glucocorticoid receptor
CHEMBL3368
 EC50 8.1 7.71 7.9 2
Cell line
CHEMBL614840
 EC50 7.52 7.2875 30.0 4
Unchecked
CHEMBL612545
 Ki 7.34 7.34 46.0 1
Progesterone receptor
CHEMBL2596
 EC50 6.9 6.9 125.9 1
Androgen receptor
CHEMBL1871
 Ki 5.91 5.91 1230.0 1
Progesterone receptor
CHEMBL208
 Ki 5.89 5.7967 1300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.4 nM 8.85 Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexameth... 11728194
Glucocorticoid receptor Ki = 2.5 nM 8.6 Binding affinity towards human glucocorticoid receptor (GR) was determined using... 12620078
Glucocorticoid receptor Ki = 2.5 nM 8.6 Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexameth... 11728194
Glucocorticoid receptor IC50 = 6.9 nM 8.16 Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid... 15026058
Glucocorticoid receptor EC50 = 6.9 nM 8.16 Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc). 11728194
Glucocorticoid receptor EC50 = 7.943 nM 8.1 Binding affinity to rat glucocorticoid receptor 17499506
Glucocorticoid receptor IC50 = 13.0 nM 7.89 Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid... 15026058
Glucocorticoid receptor EC50 = 13.0 nM 7.89 Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc). 11728194
Glucocorticoid receptor EC50 = 13.0 nM 7.89 Transcriptional repression in HepG2 cells expressing human glucocorticoid recept... 12620078
Glucocorticoid receptor EC50 = 14.0 nM 7.85 The effective concentration in CV-1 cells for glucocorticoid response element ac... 11728194
Glucocorticoid receptor IC50 = 14.0 nM 7.85 Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid... 15026058
Cell line EC50 = 30.0 nM 7.52 Effective concentration of compound for transcriptional activation of IL-6 in Hu... 15026058
Glucocorticoid receptor EC50 = 33.0 nM 7.48 The effective concentration in CV-1 cells for glucocorticoid response element ac... 11728194
Glucocorticoid receptor EC50 = 33.0 nM 7.48 Transcriptional activation in CV-1 cells expressing human glucocorticoid recepto... 12620078
Glucocorticoid receptor IC50 = 33.0 nM 7.48 Inhibition of transcriptional activation in CV-1 cells expressing glucocorticoid... 15026058
Cell line EC50 = 37.0 nM 7.43 Effective concentration of compound for transcriptional activation of collagenas... 15026058
Cell line EC50 = 40.0 nM 7.4 Effective concentration of compound for transcriptional activation of TAT in Hum... 15026058
Unchecked Ki = 46.0 nM 7.34 Binding affinity towards aldosterone receptor (Mineralocorticoid receptor) 12620078
Glucocorticoid receptor EC50 = 48.0 nM 7.32 Inhibition of concanavalin A stimulated rat splenocyte proliferation 12620078
Progesterone receptor EC50 = 125.89 nM 6.9 Binding affinity to progesterone receptor 17499506

Literature References

PubMed DOI Target Context # Activities
11728194 10.1021/jm010367u Glucocorticoid receptor 15
15026058 10.1016/j.bmcl.2004.01.044 Cell line 12
15026058 10.1016/j.bmcl.2004.01.044 Glucocorticoid receptor 10
12620078 10.1021/jm020335m Glucocorticoid receptor 9
11728194 10.1021/jm010367u Progesterone receptor 3
12620078 10.1021/jm020335m Unchecked 2
15026058 10.1016/j.bmcl.2004.01.044 Progesterone receptor 2
12620078 10.1021/jm020335m Progesterone receptor 1
12620078 10.1021/jm020335m Androgen receptor 1
12620078 10.1021/jm020335m Rattus norvegicus 1
17499506 10.1016/j.bmcl.2007.04.094 Glucocorticoid receptor 1
17499506 10.1016/j.bmcl.2007.04.094 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine