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Compound Detail

CHEMBL421801

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COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421801
Phase Preclinical
Structure Type MOL
InChI Key OTRBXADIASNSBW-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.60
ALogP
5
HBA
0
HBD
55.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN2O3
MW 408.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

Ki 12 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.83 7.9167 1.5 3
Unchecked
CHEMBL612545
 Ki 7.34 6.49 45.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.36 6.3333 436.5 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.29 6.0533 512.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.479 nM 8.83 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 26.3 nM 7.58 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 45.71 nM 7.34 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
Unchecked Ki = 45.71 nM 7.34 Inhibitory constant towards 5-hydroxytryptamine 2A receptor (5-HT2A) 15878662
D(2) dopamine receptor Ki = 436.52 nM 6.36 Binding affinity towards dopamine receptor D2 14741248
D(2) dopamine receptor Ki = 457.09 nM 6.34 Binding affinity towards dopamine receptor D2 14741248
Unchecked Ki = 457.09 nM 6.34 Inhibitory constant towards dopamine D2 receptor was determined 15878662
D(2) dopamine receptor Ki = 501.19 nM 6.3 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 512.86 nM 6.29 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
5-hydroxytryptamine receptor 2C Ki = 1621.81 nM 5.79 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
Unchecked Ki = 1621.81 nM 5.79 Inhibitory constant towards 5-hydroxytryptamine 2C receptor (5-HT2C) 15878662

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