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Compound Detail

CHEMBL5278003

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C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278003
Phase Preclinical
Structure Type MOL
InChI Key YAMCSSMXRPDPSN-UHFFFAOYSA-N
Parent Compound CHEMBL5315819
Active Moiety CHEMBL5315819
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

841.2
MW (Da)
11.94
ALogP
5
HBA
1
HBD
52.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H66IN5O2
MW 968.08
Aromatic Rings 5
Heavy Atoms 63
NP-Likeness -0.50

Activity Summary

Ki 4 meas. best 9.24
Kd 2 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 9.24 8.77 0.6 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Kd 7.86 7.795 13.8 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.29 7.29 51.1 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.35 6.35 448.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 0.58 nM 9.24 Binding affinity to sigma 2 receptor in human MCF7 cells assessed as displacemen... 36919956
Sigma intracellular receptor 2 Ki = 5.04 nM 8.3 Binding affinity to sigma 2 receptor in human MCF7 cells assessed as displacemen... 36919956
Sigma non-opioid intracellular receptor 1 Kd = 13.82 nM 7.86 Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assess... 36919956
Sigma non-opioid intracellular receptor 1 Kd = 18.66 nM 7.73 Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assess... 36919956
Sigma intracellular receptor 2 Ki = 51.1 nM 7.29 Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane a... 36919956
Sigma non-opioid intracellular receptor 1 Ki = 448.0 nM 6.35 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 Sigma non-opioid intracellular receptor 1 3
36919956 10.1021/acs.jmedchem.2c01227 Sigma intracellular receptor 2 3
36919956 10.1021/acs.jmedchem.2c01227 ADMET 3

Data from ChEMBL 36 via Core Engine