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Compound Detail

CHEMBL5175530

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CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175530
Phase Preclinical
Structure Type MOL
InChI Key FFCRKESJGXTNRJ-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.79
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O2
MW 419.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

Ki 12 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 8.29 7.8775 5.1 4
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.1 8.0467 7.9 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.54 7.5267 29.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.64 6.64 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 5.1 nM 8.29 Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells ass... 35395511
Sigma intracellular receptor 2 Ki = 5.1 nM 8.29 Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 ... 36088757
Sigma intracellular receptor 2 Ki = 5.1 nM 8.29 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma intracellular receptor 2 Ki = 7.943 nM 8.1 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 8.5 nM 8.07 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 10.8 nM 7.97 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 29.0 nM 7.54 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 29.51 nM 7.53 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 30.7 nM 7.51 Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assess... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 230.0 nM 6.64 Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane asse... 35395511
Sigma intracellular receptor 2 Ki = 230.0 nM 6.64 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 230.0 nM 6.64 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain as... 37247506

Literature References

PubMed DOI Target Context # Activities
35395511 10.1016/j.ejmech.2022.114310 Sigma intracellular receptor 2 3
35395511 10.1016/j.ejmech.2022.114310 Sigma non-opioid intracellular receptor 1 3
37247506 10.1016/j.ejmech.2023.115488 Sigma intracellular receptor 2 3
37247506 10.1016/j.ejmech.2023.115488 Sigma non-opioid intracellular receptor 1 2
35395511 10.1016/j.ejmech.2022.114310 Unchecked 1
36088757 10.1016/j.ejmech.2022.114696 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine