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Compound Detail

CHEMBL1669708

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COc1cccc(-c2cccc(NC(=O)C3CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669708
Phase Preclinical
Structure Type MOL
InChI Key GMSKJJUZCFNHDQ-UHFFFAOYSA-N
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.11
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.93
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 C16H16N2O2
MW 268.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.56

Activity Summary

Ki 2 meas. best 7.08
EC50 1 meas. best 5.92
IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.08 6.45 83.0 2
Unchecked
CHEMBL612545
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 EC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 83.0 nM 7.08 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked IC50 = 380.0 nM 6.42 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 1200.0 nM 5.92 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 1500.0 nM 5.82 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 8

Data from ChEMBL 36 via Core Engine