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Compound Detail

CHEMBL8224

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CCc1cc(OC)c(CC(C)N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8224
Phase Preclinical
Structure Type MOL
InChI Key HXJKWPGVENNMCC-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
2.16
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H21NO2
MW 223.32
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.04

Activity Summary

Ki 6 meas. best 7.0
Kd 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin (5-HT) receptor
CHEMBL2094123
 Kd 7.18 7.18 66.1 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.0 7.0 100.0 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.0 7.0 101.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 5.34 5.34 4570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin (5-HT) receptor Kd = 66.07 nM 7.18 Affinity against 5-hydroxytryptamine receptors in rat fundus model 7365744
Serotonin (5-HT) receptor Kd = 66.07 nM 7.18 Binding affinity at rat 5-hydroxytryptamine receptor. 7143352
Serotonin 2 (5-HT2) receptor Ki = 100.0 nM 7.0 Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... 3543362
Serotonin 2 (5-HT2) receptor Ki = 100.0 nM 7.0 Binding affinity against 5-hydroxytryptamine 2 receptor of rat frontal cortex us... 2308135
5-hydroxytryptamine receptor 2C Ki = 101.0 nM 7.0 Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical r... 1542100
Serotonin 2 (5-HT2) receptor Ki = 100.0 nM 7.0 Binding affinity towards 5-hydroxytryptamine 2 receptor from frontal cortical re... 1542100
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain b... 18296055
Serotonin 1 (5-HT1) receptor Ki = 4570.0 nM 5.34 Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... 3543362

Literature References

PubMed DOI Target Context # Activities
7143352 10.1021/jm00352a013 Rattus norvegicus 7
1542100 10.1021/jm00082a014 Serotonin 2 (5-HT2) receptor 2
2299636 10.1021/jm00164a036 Homo sapiens 2
18296055 10.1016/j.bmc.2008.02.033 5-hydroxytryptamine receptor 2A 2
3543362 10.1021/jm00384a001 Serotonin 1 (5-HT1) receptor 1
3543362 10.1021/jm00384a001 Serotonin 2 (5-HT2) receptor 1
7365744 10.1021/jm00177a017 Serotonin (5-HT) receptor 1
7143352 10.1021/jm00352a013 Serotonin (5-HT) receptor 1
7143352 10.1021/jm00352a013 Homo sapiens 1
2308135 10.1021/jm00165a023 Serotonin 2 (5-HT2) receptor 1
1542100 10.1021/jm00082a014 5-hydroxytryptamine receptor 2C 1
2299636 10.1021/jm00164a036 Rattus norvegicus 1
9748359 10.1021/jm980144c Homo sapiens 1
18296055 10.1016/j.bmc.2008.02.033 No relevant target 1
592329 10.1021/jm00222a019 Homo sapiens 1

Data from ChEMBL 36 via Core Engine