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

CHEMBL97524

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(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97524
Phase Preclinical
Structure Type MOL
InChI Key IUJFZAIAEZRGHJ-VEYUFSJPSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.31
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O2
MW 418.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.03

Activity Summary

Ki 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 9.52 8.7 0.3 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.39 7.01 41.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.96 6.685 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 0.3 nM 9.52 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Vesicular acetylcholine transporter Ki = 13.1 nM 7.88 Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) 10425095
Sigma non-opioid intracellular receptor 1 Ki = 41.0 nM 7.39 Binding affinity against Sigma opioid receptor type 2 in rat liver membranes usi... 10425095
Sigma non-opioid intracellular receptor 1 Ki = 110.0 nM 6.96 Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membra... 10425095
Sigma non-opioid intracellular receptor 1 Ki = 233.0 nM 6.63 Binding affinity against Sigma opioid receptor type 2 in rat liver membranes usi... 10425095
Sigma non-opioid intracellular receptor 1 Ki = 388.0 nM 6.41 Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membra... 10425095

Literature References

PubMed DOI Target Context # Activities
10425095 10.1021/jm980560x Sigma non-opioid intracellular receptor 1 4
10425095 10.1021/jm980560x Vesicular acetylcholine transporter 2

Data from ChEMBL 36 via Core Engine