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Compound Detail

CHEMBL260545

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CCCCNC(=O)Cn1ccc2c(OC(C)C(=O)OCC)cccc2c1=O

Basic Information

ChEMBL ID CHEMBL260545
Phase Preclinical
Structure Type MOL
InChI Key JDAFVJFJOSXNSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.25
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O5
MW 374.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroidogenic factor 1
CHEMBL4666
IC50 5.01 5.01 9710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroidogenic factor 1 IC50 = 9710.0 nM 5.01 Inhibition of GAL4-tagged NR5A1 by luciferase assay 18374567

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine