Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL309656

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309656
Phase Preclinical
Structure Type MOL
InChI Key QLZOSNWYWZNEJT-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.45
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O3
MW 330.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.4
Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.54 6.54 289.0 1
Aromatase
CHEMBL1978
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 289.0 nM 6.54 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase IC50 = 4000.0 nM 5.4 Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... 1875347

Literature References

PubMed DOI Target Context # Activities
1875347 10.1021/jm00112a028 Aromatase 2

Data from ChEMBL 36 via Core Engine