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Compound Detail

CHEMBL339105

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COc1ccc2[nH]c(Cc3ccccc3)c(CCNC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339105
Phase Preclinical
Structure Type MOL
InChI Key MUQOTEHRXIKHKR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.45
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O2
MW 322.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.25

Activity Summary

Ki 6 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.6 9.6 0.2 3
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.5 7.4933 31.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.25 nM 9.6 Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres... 24228714
Melatonin receptor type 1B Ki = 0.25 nM 9.6 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in COS7... 31727472
Melatonin receptor type 1B Ki = 0.2512 nM 9.6 Displacement of 2-[125I]iodoMLT from recombinant human MT2 receptor expressed in... 36150258
Melatonin receptor type 1A Ki = 31.62 nM 7.5 Displacement of 2-[125I]iodoMLT from recombinant human MT1 receptor expressed in... 36150258
Melatonin receptor type 1A Ki = 32.7 nM 7.49 Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres... 24228714
Melatonin receptor type 1A Ki = 32.7 nM 7.49 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in COS7... 31727472

Literature References

PubMed DOI Target Context # Activities
9748358 10.1021/jm9810093 Melatonin receptor 1
24228714 10.1021/jm401343c Melatonin receptor type 1A 1
24228714 10.1021/jm401343c Melatonin receptor type 1B 1
24228714 10.1021/jm401343c Unchecked 1
31727472 10.1016/j.ejmech.2019.111847 Melatonin receptor type 1A 1
31727472 10.1016/j.ejmech.2019.111847 Melatonin receptor type 1B 1
31727472 10.1016/j.ejmech.2019.111847 Unchecked 1
36150258 10.1016/j.ejmech.2022.114762 Melatonin receptor type 1A 1
36150258 10.1016/j.ejmech.2022.114762 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine