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Compound Detail

CHEMBL136354

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COc1cc(C(F)(F)F)c(OC)cc1CCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136354
Phase Preclinical
Structure Type MOL
InChI Key LYXGNMLWYONZID-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

249.2
MW (Da)
2.22
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.89
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 C11H14F3NO2
MW 249.23
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.03

Activity Summary

Ki 3 meas. best 8.96
EC50 2 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 9.14 9.14 0.7 1
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)
CHEMBL2111383
 Ki 8.96 8.045 1.1 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.12 8.12 7.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.47 5.47 3422.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A EC50 = 0.72 nM 9.14 Partial agonist activity at human 5-HT2AR expressed in HEK293 cells incubated up... 38648420
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) Ki = 1.1 nM 8.96 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545
5-hydroxytryptamine receptor 2C EC50 = 7.6 nM 8.12 Partial agonist activity at human 5-HT2CR expressed in HEK293 cells incubated up... 38648420
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) Ki = 74.5 nM 7.13 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545
5-hydroxytryptamine receptor 1A Ki = 3422.0 nM 5.47 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545

Literature References

PubMed DOI Target Context # Activities
7996545 10.1021/jm00051a011 Rattus norvegicus 7
7996545 10.1021/jm00051a011 Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 2
7996545 10.1021/jm00051a011 5-hydroxytryptamine receptor 2A 2
7996545 10.1021/jm00051a011 5-hydroxytryptamine receptor 2C 2
38648420 10.1021/acs.jmedchem.4c00082 5-hydroxytryptamine receptor 2A 2
38648420 10.1021/acs.jmedchem.4c00082 5-hydroxytryptamine receptor 2C 2
7996545 10.1021/jm00051a011 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine