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Compound Detail

CHEMBL489624

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COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489624
Phase Preclinical
Structure Type MOL
InChI Key QSNQXCLTDBTOIU-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.68
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.80
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 C21H24FNO3
MW 357.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

IC50 8 meas. best 8.04
Ki 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.87 8.87 1.3 1
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 IC50 8.04 7.78 9.1 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 7.96 7.96 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.34 nM 8.87 Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liqui... 19329329
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 9.2 nM 8.04 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 9.12 nM 8.04 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse... 32815361
5-hydroxytryptamine receptor 2A IC50 = 11.0 nM 7.96 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A IC50 = 10.96 nM 7.96 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 22.0 nM 7.66 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 21.88 nM 7.66 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 23.0 nM 7.64 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 22.91 nM 7.64 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e... 32815361

Literature References

PubMed DOI Target Context # Activities
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 9
32815361 10.1021/acs.jmedchem.0c01058 Metabotropic glutamate receptor 2 4
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A 2
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine