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Compound Detail

CHEMBL3084712

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Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084712
Phase Preclinical
Structure Type MOL
InChI Key CBUHKJLQRNBVRE-WDNDVIMCSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.62
ALogP
4
HBA
1
HBD
43.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O2
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.19

Activity Summary

IC50 7 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor subunit alpha-1
CHEMBL3246
 IC50 8.97 7.55 1.1 6
5-hydroxytryptamine receptor 3A
CHEMBL2411
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor subunit alpha-1 IC50 = 1.072 nM 8.97 Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal... 19726200
Glycine receptor subunit alpha-1 IC50 = 11.48 nM 7.94 Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal... 19726200
5-hydroxytryptamine receptor 3A IC50 = 25.0 nM 7.6 Displacement of [3H]granisectron from 5HT3 receptor in Wistar rat forebrain 19726200
Glycine receptor subunit alpha-1 IC50 = 33.88 nM 7.47 Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillat... 19726200
Glycine receptor subunit alpha-1 IC50 = 70.79 nM 7.15 Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillat... 19726200
Glycine receptor subunit alpha-1 IC50 = 125.89 nM 6.9 Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal ... 19726200
Glycine receptor subunit alpha-1 IC50 = 134.9 nM 6.87 Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal ... 19726200

Literature References

PubMed DOI Target Context # Activities
19726200 10.1016/j.bmc.2009.08.029 Glycine receptor subunit alpha-1 8
19726200 10.1016/j.bmc.2009.08.029 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine