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Compound Detail

CHEMBL153956

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COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153956
Phase Preclinical
Structure Type MOL
InChI Key FCXJOLOVMMCCLB-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.17
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.71
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 C24H26FNO3
MW 395.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

Ki 9 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.95 7.83 11.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.71 6.4667 195.0 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.01 5.9667 977.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 11.22 nM 7.95 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 16.22 nM 7.79 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 17.78 nM 7.75 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
D(2) dopamine receptor Ki = 194.98 nM 6.71 Binding affinity towards dopamine receptor D2 14741248
D(2) dopamine receptor Ki = 380.19 nM 6.42 Binding affinity towards dopamine receptor D2 14741248
D(2) dopamine receptor Ki = 537.03 nM 6.27 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 977.24 nM 6.01 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 1096.48 nM 5.96 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 1174.9 nM 5.93 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine