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Compound Detail

CHEMBL317669

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COc1c2c(cc3ccccc13)CCC(NC(C)=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317669
Phase Preclinical
Structure Type MOL
InChI Key WQUXCHXXRHWCMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.84
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.91
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 C17H19NO2
MW 269.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.24

Activity Summary

Ki 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
 Ki 6.56 6.56 273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 273.0 nM 6.56 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