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Compound Detail

CHEMBL1946225

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

Basic Information

ChEMBL ID CHEMBL1946225
Phase Preclinical
Structure Type MOL
InChI Key ZOWOPDJSLTWHMN-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.73
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 C19H25NO2
MW 299.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

Ki 4 meas. best 8.87
EC50 2 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.87 8.03 1.3 4
Unchecked
CHEMBL612545
 EC50 8.35 7.525 4.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.34 nM 8.87 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... 22301214
Unchecked Ki = 1.34 nM 8.87 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 4.5 nM 8.35 Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Unchecked Ki = 65.0 nM 7.19 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... 22301214
Unchecked Ki = 65.0 nM 7.19 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 200.0 nM 6.7 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 8

Data from ChEMBL 36 via Core Engine