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Compound Detail

CHEMBL29846

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COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29846
Phase Preclinical
Structure Type MOL
InChI Key ZINLARKOVIPOJW-UHFFFAOYSA-N
14
Targets
30
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.0
MW (Da)
4.42
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.60
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 C21H24ClN3O3S2
MW 466.03
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.71

Activity Summary

Ki 30 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.22 9.205 0.6 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.7 6.7 199.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.7 6.7 199.5 2
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 6.6 6.6 251.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.3 6.3 501.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.3 6.3 501.2 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.1 6.1 794.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.1 6.1 794.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.0 6.0 1000.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.0 6.0 1000.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.7 5.7 1995.3 2
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.6 5.6 2511.9 2
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.5 5.5 3162.3 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.6 nM 9.22 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 6 Ki = 0.631 nM 9.2 Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cel... 9925723
5-hydroxytryptamine receptor 6 Ki = 0.631 nM 9.2 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 6 Ki = 0.631 nM 9.2 Binding affinity to 5HT6 receptor 21190848
5-hydroxytryptamine receptor 1D Ki = 199.53 nM 6.7 Compound was tested for its binding affinity against human cloned 5-hydroxytrypt... 9925723
D(3) dopamine receptor Ki = 199.53 nM 6.7 Compound was tested for its binding affinity against Dopamine receptor D3 in hum... 9925723
5-hydroxytryptamine receptor 1D Ki = 199.53 nM 6.7 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
D(3) dopamine receptor Ki = 199.53 nM 6.7 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 1F Ki = 251.19 nM 6.6 Compound was tested for its binding affinity against 5-hydroxytryptamine 1F rece... 9925723
5-hydroxytryptamine receptor 1F Ki = 251.19 nM 6.6 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1A Ki = 501.19 nM 6.3 Compound was tested for its binding affinity against 5-hydroxytryptamine 1A rece... 9925723
5-hydroxytryptamine receptor 2C Ki = 501.19 nM 6.3 Compound was tested for its binding affinity against human cloned 5-hydroxytrypt... 9925723
5-hydroxytryptamine receptor 1A Ki = 501.19 nM 6.3 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 2C Ki = 501.19 nM 6.3 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
D(2) dopamine receptor Ki = 794.33 nM 6.1 Compound was tested for its binding affinity against Dopamine receptor D2 in hum... 9925723
D(2) dopamine receptor Ki = 794.33 nM 6.1 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 1B Ki = 794.33 nM 6.1 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1B Ki = 794.33 nM 6.1 Compound was tested for its binding affinity against human cloned 5-hydroxytrypt... 9925723
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 Compound was tested for its binding affinity against 5-hydroxytryptamine 2A rece... 9925723
5-hydroxytryptamine receptor 2B Ki = 1000.0 nM 6.0 Compound was tested for its binding affinity against cloned human 5-hydroxytrypt... 9925723

Literature References

PubMed DOI Target Context # Activities
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 7 1
21190848 10.1016/j.bmcl.2010.12.007 No relevant target 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 1D 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 1B 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 1A 1
12825922 10.1021/jm030030n Unchecked 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
9925723 10.1021/jm980532e Unchecked 1
9925723 10.1021/jm980532e D(3) dopamine receptor 1
9925723 10.1021/jm980532e D(2) dopamine receptor 1
9925723 10.1021/jm980532e Alpha-1B adrenergic receptor 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 1A 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 6 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 4 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 2C 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 2B 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 2A 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 1F 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 1E 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 1D 1

Data from ChEMBL 36 via Core Engine