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Compound Detail

CHEMBL3233532

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OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233532
Phase Preclinical
Structure Type MOL
InChI Key PMDDJJIHWAUWIM-DEOSSOPVSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

366.6
MW (Da)
4.29
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O
MW 366.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 4 meas. best 5.68
Ki 4 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.33 8.33 4.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.17 8.17 6.8 1
Unchecked
CHEMBL612545
 Ki 7.51 7.335 31.0 2
5637
CHEMBL612565
 IC50 5.68 5.68 2100.0 1
A-427
CHEMBL614515
 IC50 5.6 5.6 2500.0 1
RPMI-8226
CHEMBL614882
 IC50 5.14 5.14 7300.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 4.7 nM 8.33 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain c... 24617836
Sigma non-opioid intracellular receptor 1 Ki = 6.8 nM 8.17 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cel... 24617836
Unchecked Ki = 31.0 nM 7.51 Displacement of [3H]-DTG from sigma-2 receptor in human RT4 cell membranes after... 24617836
Unchecked Ki = 69.0 nM 7.16 Displacement of [3H]-DTG from sigma-2 receptor in rat liver homogenates after 12... 24617836
5637 IC50 = 2100.0 nM 5.68 Cytotoxicity against human 5637 cells assessed as growth inhibition after 96 hrs... 24617836
A-427 IC50 = 2500.0 nM 5.6 Cytotoxicity against human A427 cells assessed as growth inhibition after 96 hrs... 24617836
RPMI-8226 IC50 = 7300.0 nM 5.14 Cytotoxicity against human RPMI8226 cells assessed as growth inhibition after 72... 24617836
MCF7 IC50 = 15000.0 nM 4.82 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 96 hrs... 24617836

Literature References

PubMed DOI Target Context # Activities
24617836 10.1021/jm401707t RPMI-8226 9
24617836 10.1021/jm401707t Unchecked 4
24617836 10.1021/jm401707t Sigma non-opioid intracellular receptor 1 2
24617836 10.1021/jm401707t NON-PROTEIN TARGET 2
24617836 10.1021/jm401707t 5637 1
24617836 10.1021/jm401707t A-427 1
24617836 10.1021/jm401707t DAN-G 1
24617836 10.1021/jm401707t MCF7 1

Data from ChEMBL 36 via Core Engine