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Compound Detail

CHEMBL50880

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O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50880
Phase Preclinical
Structure Type MOL
InChI Key UBVKSFDICLMPLH-DHIUTWEWSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
4.11
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29IN2O
MW 476.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

Ki 9 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL3313
 Ki 10.2 10.2 0.1 1
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 9.89 9.89 0.1 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.04 7.04 92.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.04 7.04 92.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 Ki 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 0.063 nM 10.2 In vitro binding affinity to vesamicol receptor using [3H]vesamicol. 8057300
Vesicular acetylcholine transporter Ki = 0.13 nM 9.89 Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles 9397171
Vesicular acetylcholine transporter Ki = 0.13 nM 9.89 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Vesicular acetylcholine transporter Ki = 0.13 nM 9.89 Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 ... 21732626
Sigma non-opioid intracellular receptor 1 Ki = 92.0 nM 7.04 Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membra... 10425095
Sigma non-opioid intracellular receptor 1 Ki = 92.0 nM 7.04 Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain me... 21732626
Sigma non-opioid intracellular receptor 1 Ki = 190.0 nM 6.72 Binding affinity against Sigma opioid receptor type 2 in rat liver membranes usi... 10425095
Unchecked Ki = 190.0 nM 6.72 Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane homogenates... 21732626

Literature References

PubMed DOI Target Context # Activities
10425095 10.1021/jm980560x Sigma non-opioid intracellular receptor 1 2
9397171 10.1021/jm970326r Vesicular acetylcholine transporter 1
10425095 10.1021/jm980560x Vesicular acetylcholine transporter 1
8057300 10.1021/jm00042a010 Vesicular acetylcholine transporter 1
18324757 10.1021/jm700961r Unchecked 1
21732626 10.1021/jm200203f Sigma non-opioid intracellular receptor 1 1
21732626 10.1021/jm200203f Unchecked 1
21732626 10.1021/jm200203f Vesicular acetylcholine transporter 1

Data from ChEMBL 36 via Core Engine