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Compound Detail

CHEMBL273888

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CCC(=O)N[C@@H]1Cc2cccc3ccc(OC)c(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273888
Phase Preclinical
Structure Type MOL
InChI Key AFVZJQYIPSPCKZ-CYBMUJFWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.84
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
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 -0.49

Activity Summary

EC50 1 meas.
Ki 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
 Ki 8.12 8.12 7.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 7.6 nM 8.12 Inhibition of 2-[125I]- iodomelatonin from chicken brain melatonin receptors 10090792

Literature References

PubMed DOI Target Context # Activities
10090792 10.1021/jm9804937 Melatonin receptor 2

Data from ChEMBL 36 via Core Engine