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Compound Detail

CHEMBL1669709

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COc1cccc(N2CC(NC(=O)C3CC3)Cc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669709
Phase Preclinical
Structure Type MOL
InChI Key XJUIOQGWQPAILQ-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.28
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.56

Activity Summary

EC50 2 meas. best 7.3
Ki 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.17 7.645 6.7 2
Unchecked
CHEMBL612545
 EC50 7.3 7.035 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.7 nM 8.17 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 50.0 nM 7.3 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 75.0 nM 7.12 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 170.0 nM 6.77 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