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Compound Detail

CHEMBL469689

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

Basic Information

ChEMBL ID CHEMBL469689
Phase Preclinical
Structure Type MOL
InChI Key IBVHHWGLHMFPKH-PZJWPPBQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.34
ALogP
2
HBA
0
HBD
26.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O
MW 353.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

Ki 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.89 7.89 12.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 13.0 nM 7.89 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 12.88 nM 7.89 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