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Compound Detail

CHEMBL342432

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COc1ccc2cc(CC3CC3)cc(CCNC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342432
Phase Preclinical
Structure Type MOL
InChI Key DNKJZNULHOPSPQ-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.48
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.89
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 C19H23NO2
MW 297.40
Aromatic Rings 2
Heavy Atoms 22

Activity Summary

Ki 5 meas. best 10.22
EC50 2 meas. best 9.44
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.22 9.315 0.1 4
Unchecked
CHEMBL612545
 EC50 9.44 8.5 0.4 2
Melatonin receptor type 1A
CHEMBL1945
 IC50 8.1 8.1 7.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.41 6.41 391.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.06 nM 10.22 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... 22301214
Unchecked Ki = 0.06 nM 10.22 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 0.36 nM 9.44 Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Unchecked Ki = 3.9 nM 8.41 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... 22301214
Unchecked Ki = 3.9 nM 8.41 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... 22301214
Melatonin receptor type 1A IC50 = 7.943 nM 8.1 Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... 9804685
Unchecked EC50 = 27.8 nM 7.56 Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S... 22301214
5-hydroxytryptamine receptor 2C Ki = 391.0 nM 6.41 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells... 22301214

Literature References

PubMed DOI Target Context # Activities
22301214 10.1016/j.ejmech.2012.01.027 Unchecked 8
9804685 10.1021/jm980026p Melatonin receptor type 1A 1
22301214 10.1016/j.ejmech.2012.01.027 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine