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Compound Detail

CHEMBL67583

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CCCN1CCCC2c3cc(O)ccc3CCC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67583
Phase Preclinical
Structure Type MOL
InChI Key LGRLJXCJYMYBLM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
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 0.61

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 7.72 7.215 19.0 4
D(2) dopamine receptor
CHEMBL339
 IC50 7.6 6.59 25.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 19.0 nM 7.72 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
Sigma non-opioid intracellular receptor 1 IC50 = 21.0 nM 7.68 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 25.0 nM 7.6 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773
Sigma non-opioid intracellular receptor 1 IC50 = 66.0 nM 7.18 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 101.0 nM 7.0 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773
Sigma non-opioid intracellular receptor 1 IC50 = 520.0 nM 6.28 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 6700.0 nM 5.17 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773

Literature References

PubMed DOI Target Context # Activities
6811743 10.1021/jm00350a008 Rattus norvegicus 12
2824773 10.1021/jm00395a002 Sigma non-opioid intracellular receptor 1 4
2824773 10.1021/jm00395a002 D(2) dopamine receptor 4
2824773 10.1021/jm00395a002 Rattus norvegicus 4
2824773 10.1021/jm00395a002 Sodium-dependent dopamine transporter 3

Data from ChEMBL 36 via Core Engine