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Compound Detail

CHEMBL5290452

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C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290452
Phase Preclinical
Structure Type MOL
InChI Key PYGSKQVDDNNOJX-UHFFFAOYSA-N
Parent Compound CHEMBL5316150
Active Moiety CHEMBL5316150
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

925.3
MW (Da)
13.22
ALogP
5
HBA
1
HBD
52.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C62H78IN5O2
MW 1052.24
Aromatic Rings 5
Heavy Atoms 69
NP-Likeness -0.33

Activity Summary

Ki 4 meas. best 8.5
Kd 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.5 8.445 3.1 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Kd 7.87 7.79 13.6 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.52 7.52 30.2 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.29 7.29 51.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 3.14 nM 8.5 Binding affinity to sigma 2 receptor in human MCF7 cells assessed as displacemen... 36919956
Sigma intracellular receptor 2 Ki = 4.07 nM 8.39 Binding affinity to sigma 2 receptor in human MCF7 cells assessed as displacemen... 36919956
Sigma non-opioid intracellular receptor 1 Kd = 13.59 nM 7.87 Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assess... 36919956
Sigma non-opioid intracellular receptor 1 Kd = 19.32 nM 7.71 Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assess... 36919956
Sigma intracellular receptor 2 Ki = 30.2 nM 7.52 Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane a... 36919956
Sigma non-opioid intracellular receptor 1 Ki = 51.3 nM 7.29 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 36919956

Literature References

PubMed DOI Target Context # Activities
36919956 10.1021/acs.jmedchem.2c01227 ADMET 5
36919956 10.1021/acs.jmedchem.2c01227 Sigma intracellular receptor 2 4
36919956 10.1021/acs.jmedchem.2c01227 Sigma non-opioid intracellular receptor 1 3

Data from ChEMBL 36 via Core Engine