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Compound Detail

CHEMBL2114053

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CCCN1CCC[C@@H]2c3cccc(O)c3CC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114053
Phase Preclinical
Structure Type MOL
InChI Key ANYSYRVXKLTFPB-HIFRSBDPSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
3.30
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.52

Activity Summary

IC50 4 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 7.32 6.85 48.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 6.8 6.24 160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 48.0 nM 7.32 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 160.0 nM 6.8 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773
Sigma non-opioid intracellular receptor 1 IC50 = 416.0 nM 6.38 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 2100.0 nM 5.68 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773

Literature References

PubMed DOI Target Context # Activities
2824773 10.1021/jm00395a002 Sigma non-opioid intracellular receptor 1 2
2824773 10.1021/jm00395a002 D(2) dopamine receptor 2
2824773 10.1021/jm00395a002 Rattus norvegicus 2
2824773 10.1021/jm00395a002 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine