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Compound Detail

CHEMBL1669707

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O=C(N[C@H]1CCCN(c2cccc(OCCO)c2)C1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669707
Phase Preclinical
Structure Type MOL
InChI Key JZVPBCKETHNFLD-AWEZNQCLSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
1.55
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O3
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 7.51
Ki 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 6.77 31.0 2
Unchecked
CHEMBL612545
 Ki 6.82 6.515 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 150.0 nM 6.82 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked Ki = 610.0 nM 6.21 Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked IC50 = 930.0 nM 6.03 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 10

Data from ChEMBL 36 via Core Engine