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Compound Detail

CHEMBL262079

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CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3)ccc12

Basic Information

ChEMBL ID CHEMBL262079
Phase Preclinical
Structure Type MOL
InChI Key CFQXBSFRUQKYQA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
2.98
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O6
MW 424.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroidogenic factor 1
CHEMBL4666
IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroidogenic factor 1 IC50 = 200.0 nM 6.7 Inhibition of GAL4-tagged NR5A1 by luciferase assay 18374567
Steroidogenic factor 1 IC50 = 200.0 nM 6.7 Inverse agonist activity at SF-1 21391689

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18374567 10.1016/j.bmcl.2008.03.027 Steroidogenic factor 1 1
18374567 10.1016/j.bmcl.2008.03.027 Nuclear receptor ROR-alpha 1
18374567 10.1016/j.bmcl.2008.03.027 Unchecked 1
21391689 10.1021/jm1014296 NON-PROTEIN TARGET 1
21391689 10.1021/jm1014296 SW13 1
21391689 10.1021/jm1014296 Steroidogenic factor 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine