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Compound Detail

CHEMBL5189158

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OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189158
Phase Preclinical
Structure Type MOL
InChI Key ONAFBVDWEXCSIP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
5.38
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.78
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3NO
MW 375.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.14

Activity Summary

Ki 9 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.34 6.9775 46.0 4
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.34 7.34 46.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.89 5.89 1279.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.89 5.89 1279.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 46.0 nM 7.34 Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells ass... 35395511
Sigma intracellular receptor 2 Ki = 46.0 nM 7.34 Binding affinity to sigma2 receptor (unknown origin) assessed as inhibition cons... 37607512
Sigma intracellular receptor 2 Ki = 46.0 nM 7.34 Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 ... 36088757
Sigma intracellular receptor 2 Ki = 46.0 nM 7.34 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 1279.0 nM 5.89 Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane asse... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 1279.0 nM 5.89 Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition cons... 37607512
Sigma non-opioid intracellular receptor 1 Ki = 1279.0 nM 5.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain as... 36088757
Sigma intracellular receptor 2 Ki = 1279.0 nM 5.89 Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition co... 37247506
Sigma non-opioid intracellular receptor 1 Ki = 1279.0 nM 5.89 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
37607512 10.1021/acs.jmedchem.3c01060 Sigma non-opioid intracellular receptor 1 1
37607512 10.1021/acs.jmedchem.3c01060 Sigma intracellular receptor 2 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