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Compound Detail

CHEMBL6620

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COc1cc(C(F)(F)F)c(OC)cc1CC(C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6620
Phase Preclinical
Structure Type MOL
InChI Key WPGOTSORDNBMHP-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
2.61
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.91
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 C12H16F3NO2
MW 263.26
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.10

Activity Summary

Ki 6 meas. best 8.82
EC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)
CHEMBL2111383
 Ki 8.82 8.15 1.5 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.66 8.07 2.2 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 8.42 8.42 3.8 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 7.17 7.17 68.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.65 5.65 2225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) Ki = 1.5 nM 8.82 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545
5-hydroxytryptamine receptor 2A Ki = 2.2 nM 8.66 Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as ... 11300881
5-hydroxytryptamine receptor 2C Ki = 3.78 nM 8.42 Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as ... 11300881
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) Ki = 33.0 nM 7.48 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545
5-hydroxytryptamine receptor 2A Ki = 33.0 nM 7.48 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain b... 18296055
5-hydroxytryptamine receptor 2A EC50 = 68.4 nM 7.17 Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the ... 11300881
5-hydroxytryptamine receptor 1A Ki = 2225.0 nM 5.65 Tested for the binding affinity against the site labelled by the 5-hydroxytrypta... 7996545

Literature References

PubMed DOI Target Context # Activities
11300881 10.1021/jm000491y 5-hydroxytryptamine receptor 2A 3
7996545 10.1021/jm00051a011 Rattus norvegicus 3
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
18296055 10.1016/j.bmc.2008.02.033 5-hydroxytryptamine receptor 2A 2
11300881 10.1021/jm000491y 5-hydroxytryptamine receptor 2C 1
7996545 10.1021/jm00051a011 5-hydroxytryptamine receptor 1A 1
15801832 10.1021/jm0493109 Amine oxidase [flavin-containing] A 1
18296055 10.1016/j.bmc.2008.02.033 No relevant target 1

Data from ChEMBL 36 via Core Engine