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

CHEMBL3103598

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=Cc1oc2ccc3c(c2c1CCNC(C)=O)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103598
Phase Preclinical
Structure Type MOL
InChI Key QAZREDSQHMYKHQ-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.08
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.94
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 C17H19NO3
MW 285.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.04

Activity Summary

EC50 2 meas. best 10.1
Ki 2 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.3 10.0 0.1 2
Unchecked
CHEMBL612545
 EC50 10.1 9.89 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.05 nM 10.3 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked EC50 = 0.08 nM 10.1 Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess... 24417958
Unchecked Ki = 0.2 nM 9.7 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked EC50 = 0.21 nM 9.68 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