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Compound Detail

CHEMBL15048

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CC(=O)NCC(C)c1c(-c2ccccc2)n(C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15048
Phase Preclinical
Structure Type MOL
InChI Key SPAVEQCSBQOXJT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
4.08
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.77
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 C20H22N2O
MW 306.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.42

Activity Summary

Ki 1 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
 Ki 8.23 8.23 5.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 5.9 nM 8.23 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