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Compound Detail

CHEMBL3104856

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OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104856
Phase Preclinical
Structure Type MOL
InChI Key HYJVYRBGCPGOSX-SANMLTNESA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

392.6
MW (Da)
4.80
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O
MW 392.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

Ki 12 meas. best 8.46
IC50 5 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.46 8.46 3.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.47 7.47 34.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.37 7.37 43.0 1
Unchecked
CHEMBL612545
 Ki 7.37 7.255 43.0 4
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.14 7.14 73.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 8830.0 1
A-427
CHEMBL614515
 IC50 5.03 5.03 9250.0 1
5637
CHEMBL612565
 IC50 4.98 4.98 10540.0 1
RPMI-8226
CHEMBL614882
 IC50 4.67 4.67 21320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 3.5 nM 8.46 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain h... 24331758
Sigma non-opioid intracellular receptor 1 Ki = 3.5 nM 8.46 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain c... 24617836
Sigma non-opioid intracellular receptor 1 Ki = 3.5 nM 8.46 Binding affinity to sigma 1 receptor expressed in guinea pig brain 36202063
Sigma non-opioid intracellular receptor 1 Ki = 34.0 nM 7.47 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cel... 24331758
Sigma non-opioid intracellular receptor 1 Ki = 34.0 nM 7.47 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cel... 24617836
Sigma non-opioid intracellular receptor 1 Ki = 34.0 nM 7.47 Binding affinity to sigma 1 receptor (unknown origin) expressed in human RPMI-82... 36202063
Sigma intracellular receptor 2 Ki = 43.0 nM 7.37 Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 ce... 36202063
Unchecked Ki = 43.0 nM 7.37 Displacement of [3H]-DTG from sigma-2 receptor in human RT4 cell membranes after... 24617836
Unchecked Ki = 43.0 nM 7.37 Displacement of [3H]-DTG from sigma-2 receptor in human RT4 cell homogenates in ... 24331758
Sigma intracellular receptor 2 Ki = 73.0 nM 7.14 Binding affinity to sigma 2 receptor expressed in rat liver 36202063
Unchecked Ki = 73.0 nM 7.14 Displacement of [3H]-DTG from sigma-2 receptor in rat liver homogenates after 12... 24617836
Unchecked Ki = 73.0 nM 7.14 Displacement of [3H]-DTG from sigma-2 receptor in rat liver homogenates in prese... 24331758
MCF7 IC50 = 8830.0 nM 5.05 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 36202063
A-427 IC50 = 9250.0 nM 5.03 Antiproliferative activity against human A-427 cells assessed as reduction in ce... 36202063
5637 IC50 = 10540.0 nM 4.98 Antiproliferative activity against human 5637 cells assessed as reduction in cel... 36202063
RPMI-8226 IC50 = 21320.0 nM 4.67 Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... 36202063
RPMI-8226 IC50 = 21320.0 nM 4.67 Cytotoxicity against human RPMI8226 cells assessed as cell viability after 72 hr... 24331758

Literature References

PubMed DOI Target Context # Activities
24331758 10.1016/j.bmc.2013.11.033 RPMI-8226 25
24331758 10.1016/j.bmc.2013.11.033 Unchecked 4
24617836 10.1021/jm401707t Unchecked 3
24331758 10.1016/j.bmc.2013.11.033 Sigma non-opioid intracellular receptor 1 2
24617836 10.1021/jm401707t Sigma non-opioid intracellular receptor 1 2
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
24331758 10.1016/j.bmc.2013.11.033 HL-60 1
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 RPMI-8226 1
36202063 10.1016/j.bmc.2022.117032 MCF7 1

Data from ChEMBL 36 via Core Engine