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Compound Detail

CHEMBL3103580

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COc1cccc(C(=O)c2cc3occ(CCNC(C)=O)c3c3c2OCCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103580
Phase Preclinical
Structure Type MOL
InChI Key SXYDNKZHTYXCAS-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.65
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 C23H23NO5
MW 393.44
Aromatic Rings 3
Heavy Atoms 29

Activity Summary

EC50 2 meas. best 6.83
Ki 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.46 7.28 35.0 2
Unchecked
CHEMBL612545
 EC50 6.83 6.585 149.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 35.0 nM 7.46 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked Ki = 80.0 nM 7.1 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 24417958
Unchecked EC50 = 149.0 nM 6.83 Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess... 24417958
Unchecked EC50 = 455.0 nM 6.34 Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess... 24417958

Literature References

PubMed DOI Target Context # Activities
24417958 10.1016/j.bmc.2013.12.054 Unchecked 6

Data from ChEMBL 36 via Core Engine