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Compound Detail

CHEMBL1669698

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COc1ccc(C2CCN(C(C)=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669698
Phase Preclinical
Structure Type MOL
InChI Key GSKIJOUSMMGPQZ-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
2.42
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.78
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 C14H19NO2
MW 233.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.75

Activity Summary

EC50 2 meas. best 5.77
Ki 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.44 5.885 360.0 2
Unchecked
CHEMBL612545
 EC50 5.77 5.62 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 360.0 nM 6.44 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 1700.0 nM 5.77 Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked EC50 = 3400.0 nM 5.47 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 4700.0 nM 5.33 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644

Literature References

PubMed DOI Target Context # Activities
21237644 10.1016/j.bmcl.2010.12.068 Unchecked 6

Data from ChEMBL 36 via Core Engine