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Compound Detail

CHEMBL131424

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CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131424
Phase Preclinical
Structure Type MOL
InChI Key SMRKRRHFONITLX-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.79
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO2
MW 297.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.18

Activity Summary

Ki 9 meas. best 10.17
EC50 1 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 10.17 9.5067 0.1 3
Melatonin receptor type 1A
CHEMBL1945
 Ki 9.96 9.2833 0.1 3
Melatonin receptor
CHEMBL2095154
 Ki 9.44 8.7333 0.4 3
Unchecked
CHEMBL612545
 EC50 8.79 8.79 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.068 nM 10.17 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 11063602
Melatonin receptor type 1B Ki = 0.11 nM 9.96 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 11063602
Melatonin receptor type 1A Ki = 0.11 nM 9.96 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Melatonin receptor Ki = 0.36 nM 9.44 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602
Melatonin receptor type 1A Ki = 0.45 nM 9.35 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Melatonin receptor Ki = 0.8 nM 9.1 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602
Unchecked EC50 = 1.61 nM 8.79 Melanophore aggregation of the dermal melanocytes of Xenopus laevis tadpoles 11063602
Melatonin receptor type 1A Ki = 2.9 nM 8.54 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Melatonin receptor type 1B Ki = 4.07 nM 8.39 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 11063602
Melatonin receptor Ki = 21.7 nM 7.66 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602

Literature References

PubMed DOI Target Context # Activities
11063602 10.1021/jm000922c Melatonin receptor 3
11063602 10.1021/jm000922c Melatonin receptor type 1A 3
11063602 10.1021/jm000922c Melatonin receptor type 1B 3
11063602 10.1021/jm000922c Unchecked 2

Data from ChEMBL 36 via Core Engine