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Compound Detail

CHEMBL278658

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O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCCCC1

Basic Information

ChEMBL ID CHEMBL278658
Phase Preclinical
Structure Type MOL
InChI Key HKNVYQBSHSCWCH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
5.07
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O
MW 346.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
Ki 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 1550.0 nM 5.81 Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp... 7707316

Literature References

PubMed DOI Target Context # Activities
7707316 10.1021/jm00007a010 Melatonin receptor 1
7707316 10.1021/jm00007a010 Unchecked 1

Data from ChEMBL 36 via Core Engine