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Compound Detail

CHEMBL329086

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C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329086
Phase Preclinical
Structure Type MOL
InChI Key VBBQAIUYGLLDDE-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.28
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO4
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.12

Activity Summary

Ki 6 meas. best 9.96
EC50 2 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.96 9.96 0.1 3
Melatonin receptor type 1B
CHEMBL1946
 EC50 9.41 9.41 0.4 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.67 7.67 21.6 3
Melatonin receptor type 1A
CHEMBL1945
 EC50 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.11 nM 9.96 Binding affinity on human melatonin receptor type 1B stably transfected in human... 12061881
Melatonin receptor type 1B Ki = 0.11 nM 9.96 Displacement of [125I]2-iodomelatonin from MT2 receptor (unknown origin) express... 24228714
Melatonin receptor type 1B Ki = 0.11 nM 9.96 Binding affinity to MT2 (unknown origin) expressed in HEK293 cells assessed as i... 37866336
Melatonin receptor type 1B EC50 = 0.39 nM 9.41 Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gam... 12061881
Melatonin receptor type 1A Ki = 21.6 nM 7.67 Binding affinity on human melatonin receptor type 1A stably transfected in human... 12061881
Melatonin receptor type 1A Ki = 21.6 nM 7.67 Displacement of [125I]2-iodomelatonin from MT1 receptor (unknown origin) express... 24228714
Melatonin receptor type 1A Ki = 21.6 nM 7.67 Binding affinity to MT1 (unknown origin) expressed in HEK293 cells assessed as i... 37866336
Melatonin receptor type 1A EC50 = 138.0 nM 6.86 Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ova... 12061881

Literature References

PubMed DOI Target Context # Activities
12061881 10.1021/jm0005252 Melatonin receptor type 1A 4
12061881 10.1021/jm0005252 Melatonin receptor type 1B 4
15177448 10.1016/j.bmcl.2004.04.073 Melatonin receptor type 1A 1
15177448 10.1016/j.bmcl.2004.04.073 Melatonin receptor type 1B 1
15177448 10.1016/j.bmcl.2004.04.073 Melatonin receptor 1
12061881 10.1021/jm0005252 Melatonin receptor 1
24228714 10.1021/jm401343c Unchecked 1
24228714 10.1021/jm401343c Melatonin receptor type 1A 1
24228714 10.1021/jm401343c Melatonin receptor type 1B 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1A 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1B 1
37866336 10.1016/j.ejmech.2023.115888 Unchecked 1

Data from ChEMBL 36 via Core Engine