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Compound Detail

CHEMBL1946227

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COc1ccc2cc(CC3CCC3)cc(CCNC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946227
Phase Preclinical
Structure Type MOL
InChI Key PCGPHQFQXZEODY-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.87
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.88
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 C20H25NO2
MW 311.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.02

Activity Summary

Ki 4 meas. best 9.32
EC50 2 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.32 8.12 0.5 4
Unchecked
CHEMBL612545
 EC50 8.76 7.745 1.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.48 nM 9.32 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... 22301214
Unchecked Ki = 0.48 nM 9.32 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 1.72 nM 8.76 Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Unchecked Ki = 119.0 nM 6.92 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... 22301214
Unchecked Ki = 119.0 nM 6.92 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 185.0 nM 6.73 Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S... 22301214

Literature References

PubMed DOI Target Context # Activities
22301214 10.1016/j.ejmech.2012.01.027 Unchecked 9

Data from ChEMBL 36 via Core Engine