Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1956464

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956464
Phase Preclinical
Structure Type MOL
InChI Key HPZHSYBCGLDRCT-YRPGOWEVSA-N
Parent Compound CHEMBL129530
Active Moiety CHEMBL129530
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.64
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.89
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 C23H29FN2O
MW 367.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

Ki 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 9.36 9.36 0.4 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 Binding affinity to VAchT 22365760

Literature References

PubMed DOI Target Context # Activities
22365760 10.1016/j.bmcl.2012.01.127 Vesicular acetylcholine transporter 1

Data from ChEMBL 36 via Core Engine