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Compound Detail

CHEMBL161765

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CN(C)CCSc1cccc(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161765
Phase Preclinical
Structure Type MOL
InChI Key KYRANNSMDBEVPQ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
3.40
ALogP
3
HBA
0
HBD
16.1
PSA (Ų)
0.76
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 C15H18N2S
MW 258.39
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.30

Activity Summary

Ki 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.22 9.018 0.6 5
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.8 7.8 16.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.5 6.5 320.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacemen... 14741267
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Displacement of [3H]5CT from 5HT7B receptor 20138771
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Binding affinity to 5HT7 receptor (unknown origin) assessed as inhibitory consta... 31526973
5-hydroxytryptamine receptor 7 Ki = 0.6 nM 9.22 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 Ki = 6.2 nM 8.21 Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cel... 20138771
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displaceme... 14741267
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 1A Ki = 43.0 nM 7.37 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus 20138771
5-hydroxytryptamine receptor 2A Ki = 320.0 nM 6.5 Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displaceme... 14741267
D(2) dopamine receptor Ki = 450.0 nM 6.35 Binding affinity towards human dopamine receptor D2 by the displacement of [3H]s... 14741267

Literature References

PubMed DOI Target Context # Activities
20138771 10.1016/j.bmc.2010.01.035 5-hydroxytryptamine receptor 7 2
14741267 10.1016/j.bmcl.2003.11.050 5-hydroxytryptamine receptor 7 1
14741267 10.1016/j.bmcl.2003.11.050 5-hydroxytryptamine receptor 1A 1
14741267 10.1016/j.bmcl.2003.11.050 5-hydroxytryptamine receptor 2A 1
14741267 10.1016/j.bmcl.2003.11.050 D(2) dopamine receptor 1
20138771 10.1016/j.bmc.2010.01.035 5-hydroxytryptamine receptor 1A 1
31526973 10.1016/j.ejmech.2019.111690 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine