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Compound Detail

CHEMBL3103584

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C=CC(=O)NCCc1coc2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103584
Phase Preclinical
Structure Type MOL
InChI Key BCLCSABOJJVISO-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.60
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.87
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 C16H17NO3
MW 271.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.07

Activity Summary

EC50 2 meas. best 7.89
Ki 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.96 9.69 0.1 2
Unchecked
CHEMBL612545
 EC50 7.89 7.59 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.11 nM 9.96 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked Ki = 0.38 nM 9.42 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked EC50 = 13.0 nM 7.89 Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess... 24417958
Unchecked EC50 = 51.0 nM 7.29 Intrinsic activity at human melatonin MT2 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