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Compound Detail

CHEMBL7318

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COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7318
Phase Preclinical
Structure Type MOL
InChI Key VSGPGYWZVPDDSK-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.95
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.77
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 C19H22N2O
MW 294.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.38

Activity Summary

Ki 14 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.7 7.5814 20.0 7
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.81 6.81 155.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.33 6.33 470.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.17 6.17 675.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.83 5.83 1470.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.33 5.33 4700.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.29 5.29 5160.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.21 5.21 6225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 20.0 nM 7.7 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 6 Ki = 20.0 nM 7.7 Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin... 10715164
5-hydroxytryptamine receptor 6 Ki = 20.0 nM 7.7 Binding affinity against 5 Hydroxy tryptamine 6 receptor 15745826
5-hydroxytryptamine receptor 6 Ki = 20.0 nM 7.7 Binding affinity to 5-HT6 receptor (unknown origin) -
5-hydroxytryptamine receptor 6 Ki = 20.0 nM 7.7 Displacement of [3H]lysergic acid diethylamide from human 5-HT6 receptor transfe... 26099069
5-hydroxytryptamine receptor 6 Ki = 50.12 nM 7.3 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 54.0 nM 7.27 Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 h... 10715164
5-hydroxytryptamine receptor 7 Ki = 155.0 nM 6.81 Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin... 10715164
5-hydroxytryptamine receptor 2A Ki = 470.0 nM 6.33 Compound was evaluated for its binding affinity towards rat 5-hydroxytryptamine ... 10715164
5-hydroxytryptamine receptor 2C Ki = 675.0 nM 6.17 Compound was evaluated for its binding affinity towards rat 5-hydroxytryptamine ... 10715164
5-hydroxytryptamine receptor 1A Ki = 1470.0 nM 5.83 Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin... 10715164
Sodium-dependent serotonin transporter Ki = 4700.0 nM 5.33 Compound was evaluated for its binding affinity towards human serotonin transpor... 10715164
5-hydroxytryptamine receptor 5A Ki = 5160.0 nM 5.29 Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin... 10715164
5-hydroxytryptamine receptor 1D Ki = 6225.0 nM 5.21 Compound was evaluated for its binding affinity towards human 5-hydroxytryptamin... 10715164

Literature References

PubMed DOI Target Context # Activities
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 6 2
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
10715164 10.1021/jm990550b Sodium-dependent noradrenaline transporter 1
10715164 10.1021/jm990550b Sodium-dependent serotonin transporter 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 1A 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 1D 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 1E 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 2A 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 2C 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 5A 1
10715164 10.1021/jm990550b 5-hydroxytryptamine receptor 7 1
15745826 10.1016/j.bmcl.2005.01.031 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
- 10.1007/s00044-004-0121-8 5-hydroxytryptamine receptor 6 1
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine