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Compound Detail

CHEMBL117898

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c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117898
Phase Preclinical
Structure Type MOL
InChI Key BBNMJCHVYDPLHH-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.85
ALogP
2
HBA
1
HBD
32.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O
MW 320.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.45

Activity Summary

IC50 8 meas. best 7.55
Ki 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.55 7.0575 28.0 8
D(2) dopamine receptor
CHEMBL339
 Ki 6.48 5.945 330.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 28.0 nM 7.55 Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 28.0 nM 7.55 Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 46.0 nM 7.34 Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 105.0 nM 6.98 Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP ... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 105.0 nM 6.98 Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP ... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 108.0 nM 6.97 Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP ... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 170.0 nM 6.77 Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the... 8426363
D(2) dopamine receptor Ki = 330.0 nM 6.48 Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride ... 8426363
Sigma non-opioid intracellular receptor 1 IC50 = 482.0 nM 6.32 Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP ... 8426363
D(2) dopamine receptor Ki = 1270.0 nM 5.9 Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride ... 8426363
D(2) dopamine receptor Ki = 1270.0 nM 5.9 Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride ... 8426363
D(2) dopamine receptor Ki = 3150.0 nM 5.5 Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride ... 8426363

Literature References

PubMed DOI Target Context # Activities
8426363 10.1021/jm00055a005 Sigma non-opioid intracellular receptor 1 8
8426363 10.1021/jm00055a005 D(2) dopamine receptor 4

Data from ChEMBL 36 via Core Engine