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Compound Detail

CHEMBL29410

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COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29410
Phase Preclinical
Structure Type MOL
InChI Key XGBXESVSCSHHQI-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

506.1
MW (Da)
5.35
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN3O3S2
MW 506.09
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.70

Activity Summary

Ki 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.5 6.5 316.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.4 6.4 398.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.2 6.2 631.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.2 6.2 631.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.7 5.7 1995.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.7 5.7 1995.3 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 5.012 nM 8.3 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 1D Ki = 316.23 nM 6.5 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
D(2) dopamine receptor Ki = 398.11 nM 6.4 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 1A Ki = 630.96 nM 6.2 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
5-hydroxytryptamine receptor 2A Ki = 630.96 nM 6.2 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
D(3) dopamine receptor Ki = 1000.0 nM 6.0 The compound was tested for the binding affinity towards human cloned Dopamine r... 11992776
5-hydroxytryptamine receptor 2B Ki = 1995.26 nM 5.7 The compound was tested for the binding affinity towards human cloned 5-hydroxyt... 11992776
Alpha-1B adrenergic receptor Ki = 1995.26 nM 5.7 The compound was tested for the binding affinity towards Alpha-1B adrenergic rec... 11992776
5-hydroxytryptamine receptor 1B Ki = 3981.07 nM 5.4 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 1A 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 1D 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 1F 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 2B 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 2C 1
11992776 10.1016/s0960-894x(02)00172-5 5-hydroxytryptamine receptor 4 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 7 1
11992776 10.1016/s0960-894x(02)00172-5 Alpha-1B adrenergic receptor 1
11992776 10.1016/s0960-894x(02)00172-5 D(2) dopamine receptor 1
11992776 10.1016/s0960-894x(02)00172-5 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine