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Compound Detail

CHEMBL333784

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CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333784
Phase Preclinical
Structure Type MOL
InChI Key OQCUZRRTKCFWET-OAHLLOKOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.27
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.73
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 C18H26Cl2N2O2S
MW 405.39
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.85

Activity Summary

Ki 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 316.2 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.2 6.2 631.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 1000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.8 5.8 1584.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.7 5.7 1995.3 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 3.981 nM 8.4 Binding affinity towards 5-hydroxytryptamine 7 receptor (a) (human cloned recept... 10669560
5-hydroxytryptamine receptor 1A Ki = 316.23 nM 6.5 Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor)... 10669560
5-hydroxytryptamine receptor 1D Ki = 630.96 nM 6.2 Binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cel... 10669560
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity towards Dopamine receptor D2 (human cloned receptor) in CHO cel... 10669560
D(3) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity towards Dopamine receptor D3 (human cloned receptor) in CHO cel... 10669560
5-hydroxytryptamine receptor 1B Ki = 1584.89 nM 5.8 Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor)... 10669560
Alpha-1B adrenergic receptor Ki = 1995.26 nM 5.7 Binding affinity towards Alpha-1B adrenergic receptor 10669560
5-hydroxytryptamine receptor 1E Ki = 2511.89 nM 5.6 Binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cel... 10669560

Literature References

PubMed DOI Target Context # Activities
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1A 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1B 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1D 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1E 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1F 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2A 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2B 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2C 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 4 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 5A 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 6 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 7 1
10669560 10.1021/jm991151j Alpha-1B adrenergic receptor 1
10669560 10.1021/jm991151j D(2) dopamine receptor 1
10669560 10.1021/jm991151j D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine