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Compound Detail

CHEMBL10099

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CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10099
Phase Preclinical
Structure Type MOL
InChI Key QCRRNTLOOBOZSX-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.33
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.71
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 C23H26N2O2
MW 362.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 10.3
EC50 1 meas. best 8.03
IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 10.3 9.9 0.1 3
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.39 8.3767 4.1 3
Unchecked
CHEMBL612545
 EC50 8.03 8.03 9.3 1
Unchecked
CHEMBL612545
 IC50 4.37 4.37 42700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.05 nM 10.3 Binding affinity to human MT2 receptor assessed as inhibition constant 37866336
Melatonin receptor type 1B Ki = 0.2 nM 9.7 Binding affinity towards recombinant human melatonin receptor type 1B expressed ... 10737738
Melatonin receptor type 1B Ki = 0.2 nM 9.7 Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in NIH3... 31727472
Melatonin receptor type 1A Ki = 4.07 nM 8.39 Binding affinity towards recombinant human melatonin receptor type 1A expressed ... 10737738
Melatonin receptor type 1A Ki = 4.07 nM 8.39 Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in NIH3... 31727472
Melatonin receptor type 1A Ki = 4.47 nM 8.35 Binding affinity to human MT1 receptor assessed as inhibition constant 37866336
Unchecked EC50 = 9.33 nM 8.03 Effective concentration for its agonist activity against melatonin of Xenopus me... 10737738
Unchecked IC50 = 42700.0 nM 4.37 Agonistic activity against melatonin of Xenopus melanophores 10737738

Literature References

PubMed DOI Target Context # Activities
10737738 10.1021/jm980684+ Unchecked 2
12672242 10.1021/jm020982d Melatonin receptor type 1A 1
12672242 10.1021/jm020982d Melatonin receptor type 1B 1
10737738 10.1021/jm980684+ Melatonin receptor type 1A 1
10737738 10.1021/jm980684+ Melatonin receptor type 1B 1
10737738 10.1021/jm980684+ Melatonin receptor 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
37866336 10.1016/j.ejmech.2023.115888 Unchecked 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

Data from ChEMBL 36 via Core Engine