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Compound Detail

CHEMBL1698776

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CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1698776
Phase Preclinical
Structure Type MOL
InChI Key CQQWIHMDQBNBBE-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.01
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.79
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 C24H29N3O2
MW 391.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

Ki 7 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.05 6.7267 90.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.05 7.05 90.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.08 6.08 841.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.08 6.08 841.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 90.0 nM 7.05 Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells ass... 35395511
Sigma intracellular receptor 2 Ki = 90.0 nM 7.05 Binding affinity to sigma 2 receptor/TMEM97 (unknown origin) assessed as inhibit... 36088757
Sigma intracellular receptor 2 Ki = 90.0 nM 7.05 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 841.0 nM 6.08 Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane asse... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 841.0 nM 6.08 Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... 36088757
Sigma intracellular receptor 2 Ki = 841.0 nM 6.08 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 841.0 nM 6.08 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain as... 37247506

Literature References

PubMed DOI Target Context # Activities
37247506 10.1016/j.ejmech.2023.115488 Sigma intracellular receptor 2 2
35395511 10.1016/j.ejmech.2022.114310 Sigma intracellular receptor 2 1
35395511 10.1016/j.ejmech.2022.114310 Sigma non-opioid intracellular receptor 1 1
36088757 10.1016/j.ejmech.2022.114696 Sigma intracellular receptor 2 1
36088757 10.1016/j.ejmech.2022.114696 Sigma non-opioid intracellular receptor 1 1
37247506 10.1016/j.ejmech.2023.115488 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine