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Compound Detail

CHEMBL177064

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COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177064
Phase Preclinical
Structure Type MOL
InChI Key DTNYAHQRGGTLBQ-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.12
ALogP
4
HBA
0
HBD
20.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O
MW 361.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

Ki 9 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.37 8.1775 4.3 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.0 8.0 9.9 3
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 4.3 nM 8.37 Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive bindi... 19237285
5-hydroxytryptamine receptor 7 Ki = 4.7 nM 8.33 Binding affinity against Human 5-HT7R expressed in sf9 cells 16002287
5-hydroxytryptamine receptor 7 Ki = 4.7 nM 8.33 Displacement of [3H]LSD from human 5HT7 in sf9 cells 17419056
5-hydroxytryptamine receptor 1A Ki = 9.9 nM 8.0 Binding affinity against rat 5-HT1A receptor 16002287
5-hydroxytryptamine receptor 1A Ki = 9.9 nM 8.0 Binding affinity to rat 5HT1A 17419056
5-hydroxytryptamine receptor 1A Ki = 9.9 nM 8.0 Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay 19237285
5-hydroxytryptamine receptor 7 Ki = 21.0 nM 7.68 Binding affinity against rat 5-HT7R expressed in HEK293 cells 16002287
5-hydroxytryptamine receptor 7 Ki = 21.0 nM 7.68 Binding affinity to 5HT7 receptor (unknown origin) 24531229
5-hydroxytryptamine receptor 1A Ki = 41.0 nM 7.39 Binding affinity to 5HT1A receptor (unknown origin) 24531229

Literature References

PubMed DOI Target Context # Activities
16002287 10.1016/j.bmcl.2005.05.059 5-hydroxytryptamine receptor 7 4
16002287 10.1016/j.bmcl.2005.05.059 5-hydroxytryptamine receptor 6 2
16002287 10.1016/j.bmcl.2005.05.059 5-hydroxytryptamine receptor 1A 1
17419056 10.1016/j.bmcl.2007.03.054 5-hydroxytryptamine receptor 7 1
17419056 10.1016/j.bmcl.2007.03.054 5-hydroxytryptamine receptor 1A 1
19237285 10.1016/j.bmcl.2009.02.008 5-hydroxytryptamine receptor 1A 1
19237285 10.1016/j.bmcl.2009.02.008 5-hydroxytryptamine receptor 7 1
24531229 10.1016/j.ejmech.2014.01.055 5-hydroxytryptamine receptor 7 1
24531229 10.1016/j.ejmech.2014.01.055 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine