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Compound Detail

CHEMBL469690

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CS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469690
Phase Preclinical
Structure Type MOL
InChI Key YITYYVMGNRMBSO-AZUAARDMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
2.62
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.81
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 C20H28N2O2S
MW 360.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.43

Activity Summary

Ki 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.57 7.565 27.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 27.0 nM 7.57 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 27.54 nM 7.56 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904

Literature References

PubMed DOI Target Context # Activities
18554904 10.1016/j.bmcl.2008.05.086 Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine