Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL155257

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155257
Phase Preclinical
Structure Type MOL
InChI Key QESXIMMZZQIWKG-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.61
ALogP
6
HBA
0
HBD
64.8
PSA (Ų)
0.58
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 C25H27FN2O4
MW 438.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

Ki 12 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.14 7.9833 7.2 3
Unchecked
CHEMBL612545
 Ki 8.02 7.2233 9.6 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.97 6.86 107.2 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.85 6.8433 141.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 7.244 nM 8.14 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 9.55 nM 8.02 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
Unchecked Ki = 9.55 nM 8.02 Inhibitory constant towards 5-hydroxytryptamine 2A receptor (5-HT2A) 15878662
5-hydroxytryptamine receptor 2A Ki = 16.22 nM 7.79 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
D(2) dopamine receptor Ki = 107.15 nM 6.97 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 141.25 nM 6.85 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 141.25 nM 6.85 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 147.91 nM 6.83 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
Unchecked Ki = 147.91 nM 6.83 Inhibitory constant towards 5-hydroxytryptamine 2C receptor (5-HT2C) 15878662
D(2) dopamine receptor Ki = 151.36 nM 6.82 Binding affinity towards dopamine receptor D2 14741248
Unchecked Ki = 151.36 nM 6.82 Inhibitory constant towards dopamine D2 receptor was determined 15878662
D(2) dopamine receptor Ki = 162.18 nM 6.79 Binding affinity towards dopamine receptor D2 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

Data from ChEMBL 36 via Core Engine