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Compound Detail

CHEMBL127411

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Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127411
Phase Preclinical
Structure Type MOL
InChI Key OVDROBGSEQOKQB-ICSRJNTNSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.71
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3S
MW 370.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

Ki 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.14 8.13 7.2 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.5 6.5 320.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.51 5.51 3100.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.43 5.43 3700.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 7.2 nM 8.14 Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 re... 11689074
5-hydroxytryptamine receptor 6 Ki = 7.2 nM 8.14 Binding affinity to human 5-HT6 receptor 23036955
5-hydroxytryptamine receptor 6 Ki = 7.2 nM 8.14 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Ki = 7.943 nM 8.1 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 2A Ki = 320.0 nM 6.5 Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane usi... 11689074
5-hydroxytryptamine receptor 1B Ki = 3100.0 nM 5.51 Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]... 11689074
D(3) dopamine receptor Ki = 3700.0 nM 5.43 Binding affinity against dopamine receptor D3 in HEK 293 cells using [3H]spipero... 11689074
5-hydroxytryptamine receptor 1D Ki = 3900.0 nM 5.41 Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]... 11689074

Literature References

PubMed DOI Target Context # Activities
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 6 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1B 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 1D 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 2A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 5A 1
11689074 10.1021/jm010943m 5-hydroxytryptamine receptor 7 1
11689074 10.1021/jm010943m D(2) dopamine receptor 1
11689074 10.1021/jm010943m D(3) dopamine receptor 1
11689074 10.1021/jm010943m D(4) dopamine receptor 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
23036955 10.1016/j.bmcl.2012.06.002 5-hydroxytryptamine receptor 6 1
24850589 10.1021/jm5003952 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine