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Compound Detail

CHEMBL12264

SB-258719
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Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12264
Name SB-258719
Phase Preclinical
Structure Type MOL
InChI Key AGVNHDNTFYHZNL-QGZVFWFLSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
3.13
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C18H30N2O2S
MW 338.52
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.69

Activity Summary

Ki 15 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.5 7.5 31.6 9
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.5 7.3 31.6 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.5 5.5 3162.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.4 5.4 3981.0 2
D(3) dopamine receptor
CHEMBL234
 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 7 Ki = 32.0 nM 7.5 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 31.62 nM 7.5 Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determi... 14667218
5-hydroxytryptamine receptor 7 Ki = 32.0 nM 7.5 Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells us... 12161155
5-hydroxytryptamine receptor 7 Ki = 31.62 nM 7.5 The compound was tested for its binding affinity towards cloned human 5-hydroxyt... 9513592
5-hydroxytryptamine receptor 7 Ki = 31.62 nM 7.5 The compound was tested for its binding affinity towards cloned human 5-hydroxyt... 9513592
5-hydroxytryptamine receptor 7 Ki = 31.6 nM 7.5 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
5-hydroxytryptamine receptor 7 Ki = 31.62 nM 7.5 Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor in HEK 293 ... 10843226
5-hydroxytryptamine receptor 7 Ki = 31.6 nM 7.5 Binding affinity to 5HT7 receptor (unknown origin) 23541835
5-hydroxytryptamine receptor 7 Ki = 31.6 nM 7.5 Binding affinity to 5-HT7 receptor (unknown origin) 29767995
5-hydroxytryptamine receptor 7 Ki = 31.6 nM 7.5 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 Ki = 79.43 nM 7.1 Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus memb... 14667218
5-hydroxytryptamine receptor 1D Ki = 3162.28 nM 5.5 The compound was tested for its binding affinity towards cloned human 5-hydroxyt... 9513592
D(2) dopamine receptor Ki = 3981.07 nM 5.4 The compound was tested for its binding affinity towards cloned human Dopamine r... 9513592
D(3) dopamine receptor Ki = 3981.07 nM 5.4 The compound was tested for its binding affinity towards cloned human Dopamine r... 9513592
D(2) dopamine receptor Ki = 3981.0 nM 5.4 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055

Literature References

PubMed DOI Target Context # Activities
14667218 10.1021/jm030841r 5-hydroxytryptamine receptor 7 2
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 7 2
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
11311055 10.1021/jm0108505 D(2) dopamine receptor 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 1
9513592 10.1021/jm970519e D(3) dopamine receptor 1
9513592 10.1021/jm970519e D(2) dopamine receptor 1
9513592 10.1021/jm970519e Alpha-1B adrenergic receptor 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 6 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 4 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 2C 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 2B 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 2A 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 1F 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 1E 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 1D 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 1B 1
9513592 10.1021/jm970519e 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine