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Compound Detail

CHEMBL155486

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O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155486
Phase Preclinical
Structure Type MOL
InChI Key BWEAUXJVFDVRAU-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.59
ALogP
4
HBA
0
HBD
46.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23FN2O2
MW 378.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.97

Activity Summary

Ki 16 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.57 8.286 2.7 5
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.57 8.57 2.7 1
Unchecked
CHEMBL612545
 Ki 8.57 7.5667 2.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.24 7.0333 57.5 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.98 6.5325 104.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 2.692 nM 8.57 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 2.692 nM 8.57 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
Unchecked Ki = 2.692 nM 8.57 Inhibitory constant towards 5-hydroxytryptamine 2A receptor (5-HT2A) 15878662
5-hydroxytryptamine receptor 2A Ki = 2.7 nM 8.57 Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition cons... 34743062
5-hydroxytryptamine receptor 2A Ki = 2.754 nM 8.56 Binding affinity for 5-HT2A receptor (unknown origin) 24316025
5-hydroxytryptamine receptor 2A Ki = 6.31 nM 8.2 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 29.51 nM 7.53 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
D(2) dopamine receptor Ki = 57.54 nM 7.24 Binding affinity towards dopamine receptor D2 14741248
Unchecked Ki = 57.54 nM 7.24 Inhibitory constant towards dopamine D2 receptor was determined 15878662
D(2) dopamine receptor Ki = 64.57 nM 7.19 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 104.71 nM 6.98 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2C Ki = 128.82 nM 6.89 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
Unchecked Ki = 128.82 nM 6.89 Inhibitory constant towards 5-hydroxytryptamine 2C receptor (5-HT2C) 15878662
D(2) dopamine receptor Ki = 213.8 nM 6.67 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 660.69 nM 6.18 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 831.76 nM 6.08 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248

Literature References

PubMed DOI Target Context # Activities
15878662 10.1016/j.bmcl.2005.04.022 Unchecked 4
14741248 10.1016/j.bmcl.2003.11.064 5-hydroxytryptamine receptor 2A 3
14741248 10.1016/j.bmcl.2003.11.064 5-hydroxytryptamine receptor 2C 3
14741248 10.1016/j.bmcl.2003.11.064 D(2) dopamine receptor 3
14741248 10.1016/j.bmcl.2003.11.064 Serotonin 2 receptors; 5-HT2a & 5-HT2c 3
14741248 10.1016/j.bmcl.2003.11.064 Dopamine D2 receptor and serotonin 2a receptor 3
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2B 1
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 1
11754579 10.1021/jm011014y Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
24316025 10.1016/j.ejmech.2013.10.066 5-hydroxytryptamine receptor 2A 1
34743062 10.1016/j.ejmech.2021.113964 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine