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Compound Detail

CHEMBL5291247

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CCN1CCN(Cc2cccc3ccccc23)[C@H](CCO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291247
Phase Preclinical
Structure Type MOL
InChI Key FDUWKETXXFSWBN-GOSISDBHSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.73
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O
MW 298.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.10

Activity Summary

IC50 4 meas. best 5.32
Ki 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.05 9.05 0.9 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.12 8.12 7.5 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.85 7.85 14.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.43 7.43 37.0 1
5637
CHEMBL612565
 IC50 5.32 5.32 4790.0 1
A-427
CHEMBL614515
 IC50 5.3 5.3 5020.0 1
RPMI-8226
CHEMBL614882
 IC50 5.07 5.07 8530.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.9 nM 9.05 Binding affinity to sigma 1 receptor expressed in guinea pig brain 36202063
Sigma non-opioid intracellular receptor 1 Ki = 7.5 nM 8.12 Binding affinity to sigma 1 receptor (unknown origin) expressed in human RPMI-82... 36202063
Sigma intracellular receptor 2 Ki = 14.0 nM 7.85 Binding affinity to sigma 2 receptor expressed in rat liver 36202063
Sigma intracellular receptor 2 Ki = 37.0 nM 7.43 Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 ce... 36202063
5637 IC50 = 4790.0 nM 5.32 Antiproliferative activity against human 5637 cells assessed as reduction in cel... 36202063
A-427 IC50 = 5020.0 nM 5.3 Antiproliferative activity against human A-427 cells assessed as reduction in ce... 36202063
RPMI-8226 IC50 = 8530.0 nM 5.07 Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... 36202063
MCF7 IC50 = 9050.0 nM 5.04 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 36202063

Literature References

PubMed DOI Target Context # Activities
36202063 10.1016/j.bmc.2022.117032 Sigma non-opioid intracellular receptor 1 2
36202063 10.1016/j.bmc.2022.117032 Sigma intracellular receptor 2 2
36202063 10.1016/j.bmc.2022.117032 RPMI-8226 2
36202063 10.1016/j.bmc.2022.117032 A-427 1
36202063 10.1016/j.bmc.2022.117032 5637 1
36202063 10.1016/j.bmc.2022.117032 MCF7 1

Data from ChEMBL 36 via Core Engine