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Compound Detail

CHEMBL490633

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COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490633
Phase Preclinical
Structure Type MOL
InChI Key YTQJBBJHLKKOLR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.04
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32FNO4
MW 417.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

Ki 2 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.23 7.23 59.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.56 5.56 2751.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 59.0 nM 7.23 Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liqui... 19329329
5-hydroxytryptamine receptor 2B Ki = 2751.0 nM 5.56 Inhibition of human cloned 5HT2B receptor by competitive binding experiment 19329329

Literature References

PubMed DOI Target Context # Activities
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2C 1
19329329 10.1016/j.bmc.2009.03.021 No relevant target 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1B 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1D 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1E 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2B 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 3A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 5A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 6 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine