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Compound Detail

CHEMBL29433

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COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29433
Phase Preclinical
Structure Type MOL
InChI Key DVALOPXWVWHIHY-SFHVURJKSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

492.1
MW (Da)
4.96
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.55
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 C23H26ClN3O3S2
MW 492.07
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.74

Activity Summary

Ki 17 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.1 9.1 0.8 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.9 6.9 125.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.6 6.6 251.2 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 6.5 6.5 316.2 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.5 6.5 316.2 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.4 6.4 398.1 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.2 6.2 631.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.9 5.9 1258.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.8 5.8 1584.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.7943 nM 9.1 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 6 Ki = 0.7943 nM 9.1 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 0.8 nM 9.1 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Ki = 0.8 nM 9.1 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 1D Ki = 100.0 nM 7.0 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1A Ki = 125.89 nM 6.9 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 2A Ki = 251.19 nM 6.6 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
D(3) dopamine receptor Ki = 316.23 nM 6.5 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 1F Ki = 316.23 nM 6.5 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 2C Ki = 398.11 nM 6.4 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1B Ki = 630.96 nM 6.2 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 7 Ki = 1000.0 nM 6.0 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 2B Ki = 1258.93 nM 5.9 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1E Ki = 1584.89 nM 5.8 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
Alpha-1B adrenergic receptor Ki = 1584.89 nM 5.8 The compound was tested for the binding affinity towards Alpha-1B adrenergic rec... 11992776
D(2) dopamine receptor Ki = 1584.89 nM 5.8 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 4 Ki = 5011.87 nM 5.3 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776

Literature References

PubMed DOI Target Context # Activities
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 2C 1
24850589 10.1021/jm5003952 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
11992776 10.1016/s0960-894x(02)00172-5 D(3) dopamine receptor 1
11992776 10.1016/s0960-894x(02)00172-5 D(2) dopamine receptor 1
11992776 10.1016/s0960-894x(02)00172-5 Alpha-1B adrenergic receptor 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 7 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 6 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 4 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 2B 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 2A 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 1F 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 1E 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

Data from ChEMBL 36 via Core Engine