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Compound Detail

CHEMBL1669700

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COc1cccc(N2CCCC(NC(=O)C3CC3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669700
Phase Preclinical
Structure Type MOL
InChI Key IQYNIMPSBOGDGR-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
2.19
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.91
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 C16H22N2O2
MW 274.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.82

Activity Summary

Ki 3 meas. best 8.57
EC50 2 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.57 8.2133 2.7 3
Unchecked
CHEMBL612545
 EC50 8.54 8.275 2.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.7 nM 8.57 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 2.9 nM 8.54 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 5.6 nM 8.25 Ratio of Ki for rat MT1 to Ki for rat MT2 21237644
Unchecked EC50 = 9.7 nM 8.01 Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 15.0 nM 7.82 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 9

Data from ChEMBL 36 via Core Engine