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Compound Detail

CHEMBL1669699

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CCOc1cccc(C2CCN(C(=O)OC)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669699
Phase Preclinical
Structure Type MOL
InChI Key SAIQCCDBUKPSTQ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
3.03
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.84
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 C15H21NO3
MW 263.34
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.15

Activity Summary

Ki 2 meas. best 6.07
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.07 5.885 860.0 2
Unchecked
CHEMBL612545
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 860.0 nM 6.07 Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce... 21237644
Unchecked EC50 = 1000.0 nM 6.0 Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as... 21237644
Unchecked Ki = 2000.0 nM 5.7 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 6

Data from ChEMBL 36 via Core Engine