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

CHEMBL106276

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
COc1ccc2ccc(O)c3c2c1CC(NC(C)=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106276
Phase Preclinical
Structure Type MOL
InChI Key JIXXFNOCKFNFDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.16
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
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 0.22

Activity Summary

Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
 Ki 7.5 7.5 31.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 31.9 nM 7.5 In vitro binding affinity against melatonin receptor using 2-[125I]iodomelatonin... 8759629

Literature References

PubMed DOI Target Context # Activities
9748358 10.1021/jm9810093 Melatonin receptor 1
8759629 10.1021/jm960219h Melatonin receptor 1

Data from ChEMBL 36 via Core Engine