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Compound Detail

CHEMBL491249

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CCCC(=O)NCCC1CC(c2ccccc2)Cc2ccc(OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491249
Phase Preclinical
Structure Type MOL
InChI Key PIGKQNFHIVEDBG-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
4.82
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO2
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.17

Activity Summary

Ki 2 meas. best 10.0
EC50 1 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.0 8.73 0.1 2
Unchecked
CHEMBL612545
 EC50 9.39 9.39 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1 nM 10.0 Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected... 19329323
Unchecked EC50 = 0.41 nM 9.39 Agonist activity at human MT2 receptor expressed in CHO cells assessed as stimul... 19329323
Unchecked Ki = 35.0 nM 7.46 Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected... 19329323

Literature References

PubMed DOI Target Context # Activities
19329323 10.1016/j.bmc.2009.03.023 Unchecked 9

Data from ChEMBL 36 via Core Engine