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Compound Detail

CHEMBL1946226

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

Basic Information

ChEMBL ID CHEMBL1946226
Phase Preclinical
Structure Type MOL
InChI Key DGWFQLYAVLGONI-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.12
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.83
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 C20H27NO2
MW 313.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.03

Activity Summary

Ki 4 meas. best 11.0
EC50 2 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 11.0 9.07 0.0 4
Unchecked
CHEMBL612545
 EC50 9.51 8.04 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.01 nM 11.0 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... 22301214
Unchecked Ki = 0.01 nM 11.0 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 0.31 nM 9.51 Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Unchecked Ki = 72.0 nM 7.14 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... 22301214
Unchecked Ki = 72.0 nM 7.14 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 272.0 nM 6.57 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