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Compound Detail

CHEMBL429392

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CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429392
Phase Preclinical
Structure Type MOL
InChI Key NSXBZYDTTKLTOH-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
5.20
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34N2O4
MW 498.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.35

Activity Summary

Ki 11 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 Ki 9.3 8.3683 0.5 6
Melatonin receptor type 1B
CHEMBL1946
 Ki 6.95 6.826 112.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A Ki = 0.5 nM 9.3 Binding affinity for human Melatonin receptor type 1A stably transfected in huma... 12646022
Melatonin receptor type 1A Ki = 0.5 nM 9.3 Binding affinity to MT1 receptor (unknown origin) expressed in HEK cells 24228714
Melatonin receptor type 1A Ki = 0.5 nM 9.3 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... -
Melatonin receptor type 1A Ki = 3.9 nM 8.41 Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO c... 24228714
Melatonin receptor type 1B Ki = 112.0 nM 6.95 Binding affinity for human Melatonin receptor type 1B stably transfected in huma... 12646022
Melatonin receptor type 1B Ki = 112.0 nM 6.95 Binding affinity to MT2 receptor (unknown origin) expressed in HEK cells 24228714
Melatonin receptor type 1A Ki = 112.2 nM 6.95 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... -
Melatonin receptor type 1A Ki = 112.0 nM 6.95 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... -
Melatonin receptor type 1B Ki = 112.0 nM 6.95 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... -
Melatonin receptor type 1B Ki = 149.0 nM 6.83 Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO c... 24228714
Melatonin receptor type 1B Ki = 354.81 nM 6.45 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... -

Literature References

PubMed DOI Target Context # Activities
12646022 10.1021/jm0255872 Melatonin receptor type 1A 4
12646022 10.1021/jm0255872 Melatonin receptor type 1B 4
- 10.1039/C5MD00190K Melatonin receptor type 1A 3
24228714 10.1021/jm401343c Unchecked 2
24228714 10.1021/jm401343c Melatonin receptor type 1A 2
24228714 10.1021/jm401343c Melatonin receptor type 1B 2
- 10.1039/C5MD00190K Melatonin receptor type 1B 2
- 10.1039/C5MD00190K Unchecked 2
12646022 10.1021/jm0255872 Melatonin receptor 1
20444610 10.1016/j.bmc.2010.04.008 Unchecked 1

Data from ChEMBL 36 via Core Engine