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Compound Detail

CHEMBL42228

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O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42228
Phase Preclinical
Structure Type MOL
InChI Key KWRMWQDKOGFMKP-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
3.52
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.77
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 C17H22FNO
MW 275.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 8.59
Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 8.59 8.2733 2.6 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.82 7.82 15.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.68 7.68 21.0 1
Sigma 2 receptor
CHEMBL613288
 IC50 7.64 7.64 23.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 7.18 7.18 66.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.19 6.19 640.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 2.6 nM 8.59 Compound was evaluated for the binding affinity towards Sigma receptor type 1 us... 7783132
Sigma non-opioid intracellular receptor 1 IC50 = 2.6 nM 8.59 Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine 7783131
Sigma non-opioid intracellular receptor 1 Ki = 10.0 nM 8.0 Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- ... 7902869
Unchecked Ki = 15.0 nM 7.82 In Vitro binding affinity for 5-hydroxytryptamine 2 receptor 9171875
Adrenergic receptor alpha-1 IC50 = 21.0 nM 7.68 Binding affinity towards Alpha-1 adrenergic receptor binding site using [3H]praz... 7783131
Sigma non-opioid intracellular receptor 1 IC50 = 23.0 nM 7.64 Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as rad... 7783132
Sigma 2 receptor IC50 = 23.0 nM 7.64 Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra... 7783131
5-hydroxytryptamine receptor 2A IC50 = 66.0 nM 7.18 Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]... 7783131
D(2) dopamine receptor IC50 = 640.0 nM 6.19 Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperido... 7783131
5-hydroxytryptamine receptor 1A IC50 = 44000.0 nM 4.36 Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]... 7783131

Literature References

PubMed DOI Target Context # Activities
7783132 10.1021/jm00011a020 Sigma non-opioid intracellular receptor 1 3
7783131 10.1021/jm00011a019 Sigma non-opioid intracellular receptor 1 2
9171875 10.1021/jm960720+ Unchecked 1
7902869 10.1021/jm00076a021 Sigma non-opioid intracellular receptor 1 1
7902869 10.1021/jm00076a021 D(2) dopamine receptor 1
7783131 10.1021/jm00011a019 Sigma 2 receptor 1
7783131 10.1021/jm00011a019 5-hydroxytryptamine receptor 1A 1
7783131 10.1021/jm00011a019 5-hydroxytryptamine receptor 2A 1
7783131 10.1021/jm00011a019 D(2) dopamine receptor 1
7783131 10.1021/jm00011a019 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine