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Compound Detail

CHEMBL316520

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O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316520
Phase Preclinical
Structure Type MOL
InChI Key BDCIRXKOEFOKIB-UAFMIMERSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
2.76
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.88
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 C20H30N2O
MW 314.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.82

Activity Summary

Ki 6 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 9.36 8.02 0.4 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.6 6.93 25.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.9 6.9 127.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 0.44 nM 9.36 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Vesicular acetylcholine transporter Ki = 21.0 nM 7.68 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Sigma non-opioid intracellular receptor 1 Ki = 25.0 nM 7.6 Binding affinity against Sigma opioid receptor type 2 in rat liver membranes usi... 10425095
Vesicular acetylcholine transporter Ki = 96.0 nM 7.02 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Sigma non-opioid intracellular receptor 1 Ki = 127.0 nM 6.9 Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membra... 10425095
Sigma non-opioid intracellular receptor 1 Ki = 553.0 nM 6.26 Binding affinity against Sigma opioid receptor type 2 in rat liver membranes usi... 10425095

Literature References

PubMed DOI Target Context # Activities
10425095 10.1021/jm980560x Sigma non-opioid intracellular receptor 1 6
10425095 10.1021/jm980560x Vesicular acetylcholine transporter 3

Data from ChEMBL 36 via Core Engine