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Compound Detail

CHEMBL1669697

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COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669697
Phase Preclinical
Structure Type MOL
InChI Key GCGSQLNQXFUSOC-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.81
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.84
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 C16H21NO2
MW 259.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.00

Activity Summary

Ki 2 meas. best 6.06
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.06 6.01 870.0 2
Unchecked
CHEMBL612545
 EC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 870.0 nM 6.06 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 5000.0 nM 5.3 Binding affinity to rat MT2 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