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Compound Detail

CHEMBL1669688

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COc1cccc(C2CCN(C(=O)C3CCC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669688
Phase Preclinical
Structure Type MOL
InChI Key RMCLYURPRGJFPR-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
3.20
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23NO2
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.05

Activity Summary

EC50 2 meas. best 6.7
Ki 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.17 7.01 67.0 2
Unchecked
CHEMBL612545
 EC50 6.7 6.56 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 67.0 nM 7.17 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 140.0 nM 6.85 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 200.0 nM 6.7 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked EC50 = 380.0 nM 6.42 Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as... 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