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Compound Detail

CHEMBL5190189

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Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190189
Phase Preclinical
Structure Type MOL
InChI Key DNKOFAGMIMGCMM-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

311.9
MW (Da)
5.21
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN
MW 311.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

Ki 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.64 7.2967 23.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.64 7.64 23.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.61 6.61 248.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.61 6.61 248.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells ass... 35395511
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Binding affinity to sigma 2 receptor/TMEM97 (unknown origin) assessed as inhibit... 36088757
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 248.0 nM 6.61 Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane asse... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 248.0 nM 6.61 Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... 36088757
Sigma intracellular receptor 2 Ki = 248.0 nM 6.61 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 248.0 nM 6.61 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