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Compound Detail

CHEMBL491058

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

Basic Information

ChEMBL ID CHEMBL491058
Phase Preclinical
Structure Type MOL
InChI Key IWXZDJPJSBPQPA-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.80
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 C22H25NO2
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.12

Activity Summary

Ki 2 meas. best 9.82
EC50 1 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.82 8.65 0.1 2
Unchecked
CHEMBL612545
 EC50 9.13 9.13 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.15 nM 9.82 Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected... 19329323
Unchecked EC50 = 0.74 nM 9.13 Agonist activity at human MT2 receptor expressed in CHO cells assessed as stimul... 19329323
Unchecked Ki = 33.0 nM 7.48 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