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Compound Detail

CHEMBL3103596

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CC(=O)NCCc1c(-c2cccc(CO)c2)oc2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103596
Phase Preclinical
Structure Type MOL
InChI Key SSEHBMFHZIEWLL-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.60
ALogP
4
HBA
2
HBD
71.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.16

Activity Summary

EC50 2 meas. best 9.52
Ki 2 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.52 8.795 0.3 2
Unchecked
CHEMBL612545
 Ki 9.17 8.915 0.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.3 nM 9.52 Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess... 24417958
Unchecked Ki = 0.67 nM 9.17 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked Ki = 2.2 nM 8.66 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked EC50 = 8.5 nM 8.07 Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess... 24417958

Literature References

PubMed DOI Target Context # Activities
24417958 10.1016/j.bmc.2013.12.054 Unchecked 6

Data from ChEMBL 36 via Core Engine