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Compound Detail

CHEMBL130214

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CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130214
Phase Preclinical
Structure Type MOL
InChI Key UKUFESJWXYHERJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.40
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 C18H21NO2
MW 283.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.05

Activity Summary

Ki 9 meas. best 10.52
EC50 1 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 Ki 10.52 9.4533 0.0 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 10.47 9.3533 0.0 3
Melatonin receptor
CHEMBL2095154
 Ki 9.82 9.33 0.1 3
Unchecked
CHEMBL612545
 EC50 9.34 9.34 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A Ki = 0.03 nM 10.52 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Melatonin receptor type 1B Ki = 0.034 nM 10.47 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 11063602
Melatonin receptor Ki = 0.15 nM 9.82 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602
Melatonin receptor Ki = 0.16 nM 9.8 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602
Melatonin receptor type 1B Ki = 0.35 nM 9.46 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 11063602
Melatonin receptor type 1A Ki = 0.37 nM 9.43 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Unchecked EC50 = 0.46 nM 9.34 Melanophore aggregation of the dermal melanocytes of Xenopus laevis tadpoles 11063602
Melatonin receptor type 1A Ki = 3.9 nM 8.41 Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells... 11063602
Melatonin receptor Ki = 4.3 nM 8.37 Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I... 11063602
Melatonin receptor type 1B Ki = 7.4 nM 8.13 Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1... 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