Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL93868

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93868
Phase Preclinical
Structure Type MOL
InChI Key NKLZWGMWROXIDH-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.98
ALogP
4
HBA
0
HBD
42.3
PSA (Ų)
0.72
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 C18H20N2O2S
MW 328.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.04

Activity Summary

Ki 20 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.54 8.4673 2.9 11
D(3) dopamine receptor
CHEMBL234
 Ki 7.64 7.64 23.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.21 7.21 62.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.08 7.08 84.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.29 6.29 510.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.28 6.28 520.0 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 6.11 6.11 770.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.64 5.64 2300.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.43 5.43 3700.0 1
5-hydroxytryptamine receptor 5A
CHEMBL4655
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 2.9 nM 8.54 Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells 17948978
5-hydroxytryptamine receptor 6 Ki = 2.9 nM 8.54 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Ki = 2.9 nM 8.54 Displacement of [3H]lysergic acid diethylamide from human 5-HT6 receptor transfe... 26099069
5-hydroxytryptamine receptor 6 Ki = 2.9 nM 8.54 Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re... 11689074
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by li... 19159187
5-hydroxytryptamine receptor 6 Ki = 3.162 nM 8.5 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 4.0 nM 8.4 Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells 15990303
5-hydroxytryptamine receptor 6 Ki = 4.1 nM 8.39 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells 18201064
5-hydroxytryptamine receptor 6 Ki = 4.1 nM 8.39 Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells 17239595
5-hydroxytryptamine receptor 6 Ki = 4.1 nM 8.39 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12951125
5-hydroxytryptamine receptor 6 Ki = 4.1 nM 8.39 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
D(3) dopamine receptor Ki = 23.0 nM 7.64 Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero... 11689074
D(2) dopamine receptor Ki = 62.0 nM 7.21 Binding affinity against dopamine receptor D2 using [3H]spiperone radioligand in... 11689074
5-hydroxytryptamine receptor 2A Ki = 84.0 nM 7.08 Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi... 11689074
5-hydroxytryptamine receptor 1D Ki = 510.0 nM 6.29 Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]... 11689074
5-hydroxytryptamine receptor 1A Ki = 520.0 nM 6.28 Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was deter... 11689074
5-hydroxytryptamine receptor 1F Ki = 770.0 nM 6.11 Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]... 11689074
5-hydroxytryptamine receptor 1B Ki = 2300.0 nM 5.64 Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]... 11689074
5-hydroxytryptamine receptor 7 Ki = 3700.0 nM 5.43 Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CH... 11689074
5-hydroxytryptamine receptor 5A Ki = 4000.0 nM 5.4 Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was de... 11689074

Literature References

PubMed DOI Target Context # Activities
26099069 10.1021/acs.jmedchem.5b00179 Unchecked 6
11689074 10.1021/jm010943m D(2) dopamine receptor 1
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 6 1
19159187 10.1021/jm8009469 5-hydroxytryptamine receptor 6 1
18201064 10.1021/jm070910s 5-hydroxytryptamine receptor 6 1
17239595 10.1016/j.bmcl.2006.12.089 5-hydroxytryptamine receptor 6 1
17948978 10.1021/jm070521y 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
15990303 10.1016/j.bmcl.2005.05.092 5-hydroxytryptamine receptor 6 1
11689074 10.1021/jm010943m D(4) dopamine receptor 1
11689074 10.1021/jm010943m D(3) dopamine receptor 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 7 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 5A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 2A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1F 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1D 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1B 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine