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Compound Detail

CHEMBL3103593

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CC(=O)NCCc1c(-c2ccccc2)oc2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103593
Phase Preclinical
Structure Type MOL
InChI Key NLELVALZLFITFR-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.10
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO3
MW 335.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.06

Activity Summary

EC50 2 meas. best 10.15
Ki 2 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.4 10.125 0.0 2
Unchecked
CHEMBL612545
 EC50 10.15 10.035 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.04 nM 10.4 Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m... 24417958
Unchecked EC50 = 0.07 nM 10.15 Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess... 24417958
Unchecked EC50 = 0.12 nM 9.92 Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess... 24417958
Unchecked Ki = 0.14 nM 9.85 Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m... 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