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Compound Detail

CHEMBL1669691

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COc1cccc(C2CCN(C(=O)c3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669691
Phase Preclinical
Structure Type MOL
InChI Key UCCBUPVLEHUAOI-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.72
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.86
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 C19H21NO2
MW 295.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

Ki 2 meas. best 6.96
EC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.96 6.575 110.0 2
Unchecked
CHEMBL612545
 EC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 650.0 nM 6.19 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 4400.0 nM 5.36 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