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Compound Detail

CHEMBL12624

SB-258741
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Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12624
Name SB-258741
Phase Preclinical
Structure Type MOL
InChI Key YVWGGGGMRDLOGA-GOSISDBHSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
3.27
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.82
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 C19H30N2O2S
MW 350.53
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.80

Activity Summary

Ki 13 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.52 8.502 3.0 5
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.52 8.51 3.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.0 6.0 1000.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.9 5.9 1258.9 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.8 5.8 1584.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 3.0 nM 8.52 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 3.0 nM 8.52 Binding affinity towards rat 5-HT7 receptor expressed in HEK cells 15481983
5-hydroxytryptamine receptor 7 Ki = 3.162 nM 8.5 Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determi... 14667218
5-hydroxytryptamine receptor 7 Ki = 3.162 nM 8.5 Binding affinity towards 5-hydroxytryptamine 7 receptor 7(a) (human cloned recep... 10669560
5-hydroxytryptamine receptor 7 Ki = 3.162 nM 8.5 Binding affinity towards 5-hydroxytryptamine 7 receptor 10843226
5-hydroxytryptamine receptor 7 Ki = 3.16 nM 8.5 Binding affinity to human 5-HT7 receptor by radioligand binding assay 29767995
5-hydroxytryptamine receptor 7 Ki = 3.2 nM 8.49 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 1A Ki = 1000.0 nM 6.0 Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor)... 10669560
5-hydroxytryptamine receptor 1A Ki = 1000.0 nM 6.0 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003
D(3) dopamine receptor Ki = 1258.93 nM 5.9 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 (human cloned receptor) in CHO c... 10669560
D(2) dopamine receptor Ki = 1584.89 nM 5.8 Binding affinity towards Dopamine receptor D2. (human cloned receptor) in CHO ce... 10669560
5-hydroxytryptamine receptor 1D Ki = 3162.28 nM 5.5 Binding affinity towards 5-hydroxytryptamine 1D (human cloned receptor) in CHO c... 10669560

Literature References

PubMed DOI Target Context # Activities
15481983 10.1021/jm049743b No relevant target 2
15481983 10.1021/jm049743b 5-hydroxytryptamine receptor 7 2
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 4 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1
10843226 10.1016/s0960-894x(00)00166-9 5-hydroxytryptamine receptor 7 1
10669560 10.1021/jm991151j D(3) dopamine receptor 1
10669560 10.1021/jm991151j D(2) dopamine receptor 1
10669560 10.1021/jm991151j Alpha-1B adrenergic receptor 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 7 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 6 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 5A 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2C 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2B 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 2A 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1F 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1E 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1D 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1B 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine