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Compound Detail

CHEMBL155388

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COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155388
Phase Preclinical
Structure Type MOL
InChI Key LIGTZTZBNDYZHF-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.18
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28FNO4
MW 425.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

Ki 9 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.25 7.9433 5.6 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.08 6.7 83.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.56 6.3533 275.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 5.623 nM 8.25 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 6.026 nM 8.22 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2A Ki = 43.65 nM 7.36 Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 83.18 nM 7.08 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
5-hydroxytryptamine receptor 2C Ki = 165.96 nM 6.78 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
D(2) dopamine receptor Ki = 275.42 nM 6.56 Binding affinity towards dopamine receptor D2 14741248
D(2) dopamine receptor Ki = 316.23 nM 6.5 Binding affinity towards dopamine receptor D2 14741248
5-hydroxytryptamine receptor 2C Ki = 575.44 nM 6.24 Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor 14741248
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity towards dopamine receptor D2 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