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Compound Detail

CHEMBL28313

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CCCNC1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28313
Phase Preclinical
Structure Type MOL
InChI Key ZRWGXXAMGVLDQT-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.77
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.66
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 C14H18F3NO3S
MW 337.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

Ki 7 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 8.55 8.55 2.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.42 8.42 3.8 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.82 7.295 15.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.97 6.97 108.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.16 6.16 691.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.8 nM 8.55 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-... 7731017
5-hydroxytryptamine receptor 1A Ki = 3.8 nM 8.42 Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brai... 8230131
5-hydroxytryptamine receptor 1D Ki = 15.0 nM 7.82 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using... 7731017
D(2) dopamine receptor Ki = 108.0 nM 6.97 In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as r... 7731017
5-hydroxytryptamine receptor 1D Ki = 169.0 nM 6.77 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using ... 7731017
D(3) dopamine receptor Ki = 691.0 nM 6.16 In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as... 7731017
D(2) dopamine receptor Ki = 1360.0 nM 5.87 Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spip... 8230131

Literature References

PubMed DOI Target Context # Activities
8230131 10.1021/jm00074a022 Dopamine receptor 3
8230131 10.1021/jm00074a022 Unchecked 3
8230131 10.1021/jm00074a022 Rattus norvegicus 2
7731017 10.1021/jm00008a010 D(2) dopamine receptor 2
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1D 2
8230131 10.1021/jm00074a022 D(2) dopamine receptor 1
8230131 10.1021/jm00074a022 5-hydroxytryptamine receptor 1A 1
7731017 10.1021/jm00008a010 D(3) dopamine receptor 1
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine