Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3103585

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCC(=O)NCCc1coc2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103585
Phase Preclinical
Structure Type MOL
InChI Key JKYVNNABVCTRPL-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.99
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.86
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 C17H19NO3
MW 285.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.01

Activity Summary

EC50 2 meas. best 8.82
Ki 2 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.15 10.125 0.1 2
Unchecked
CHEMBL612545
 EC50 8.82 8.71 1.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.07 nM 10.15 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked Ki = 0.08 nM 10.1 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked EC50 = 1.5 nM 8.82 Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess... 24417958
Unchecked EC50 = 2.5 nM 8.6 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