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Compound Detail

CHEMBL64344

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Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64344
Phase Preclinical
Structure Type MOL
InChI Key WOQPWODQIGGKJL-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
5.42
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN2
MW 348.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 8.64
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma 2 receptor
CHEMBL613288
 IC50 8.64 8.64 2.3 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 8.12 8.12 7.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.82 7.82 15.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 7.57 7.57 27.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.29 7.17 51.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma 2 receptor IC50 = 2.3 nM 8.64 Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra... 7783131
Sigma non-opioid intracellular receptor 1 IC50 = 7.5 nM 8.12 Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine 7783131
D(2) dopamine receptor Ki = 15.0 nM 7.82 Evaluated for its ability to displace tritiated receptor ligand in rat striatal ... 1359142
Adrenergic receptor alpha-1 IC50 = 24.0 nM 7.62 Binding affinity towards Alpha-1 adrenergic receptor binding site using [3H]praz... 7783131
5-hydroxytryptamine receptor 2A IC50 = 27.0 nM 7.57 Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]... 7783131
D(2) dopamine receptor IC50 = 51.0 nM 7.29 Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperido... 7783131
5-hydroxytryptamine receptor 1A IC50 = 71.0 nM 7.15 Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]... 7783131
D(2) dopamine receptor IC50 = 90.0 nM 7.05 Evaluated for its ability to displace tritiated receptor ligand in rat striatal ... 1359142

Literature References

PubMed DOI Target Context # Activities
7783131 10.1021/jm00011a019 Sigma non-opioid intracellular receptor 1 2
1359142 10.1021/jm00100a006 D(2) dopamine receptor 2
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
1359142 10.1021/jm00100a006 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine