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Compound Detail

CHEMBL53824

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COc1ccc2c(c1)c1c(n2C)CCCC1CNC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53824
Phase Preclinical
Structure Type MOL
InChI Key CYOQJCSHEFAKNY-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.74
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O2
MW 286.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.35

Activity Summary

Ki 4 meas. best 9.43
EC50 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanophore
CHEMBL614313
 EC50 9.52 8.8333 0.3 3
Melatonin receptor
CHEMBL2095154
 Ki 9.43 8.6925 0.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanophore EC50 = 0.3 nM 9.52 Effective concentration required to produce 50% of the maximal pigment aggregati... 9484496
Melatonin receptor Ki = 0.372 nM 9.43 Binding affinity towards melatonin receptor, determined in chicken brain membran... 9484496
Melanophore EC50 = 0.7 nM 9.15 Effective concentration required to produce 50% of the maximal pigment aggregati... 9484496
Melatonin receptor Ki = 0.97 nM 9.01 Binding affinity towards melatonin receptor, determined in chicken brain membran... 9484496
Melatonin receptor Ki = 0.97 nM 9.01 Binding affinity towards melatonin receptor in chicken brain. 8627603
Melanophore EC50 = 14.8 nM 7.83 Effective concentration required to produce 50% of the maximal pigment aggregati... 9484496
Melatonin receptor Ki = 48.4 nM 7.32 Binding affinity towards melatonin receptor, determined in chicken brain membran... 9484496

Literature References

PubMed DOI Target Context # Activities
9484496 10.1021/jm970246n Melanophore 6
9484496 10.1021/jm970246n Melatonin receptor 3
9748358 10.1021/jm9810093 Melatonin receptor 1
9207940 10.1021/jm960651z Melatonin receptor 1
8627603 10.1021/jm9508189 Melatonin receptor 1

Data from ChEMBL 36 via Core Engine