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Compound Detail

CHEMBL181938

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CC(C)(C)OC(=O)N1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181938
Phase Preclinical
Structure Type MOL
InChI Key UEIGFQQTKIBANH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.90
ALogP
5
HBA
0
HBD
68.6
PSA (Ų)
0.58
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 C24H26N2O4S
MW 438.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

Ki 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 54.0 nM 7.27 Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed i... 15603958

Literature References

PubMed DOI Target Context # Activities
15603958 10.1016/j.bmcl.2004.10.064 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine