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Compound Detail

CHEMBL559446

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CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559446
Phase Preclinical
Structure Type MOL
InChI Key MMWVEAWQNYFYOU-IRLDBZIGSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.14
ALogP
3
HBA
0
HBD
30.3
PSA (Ų)
0.85
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 C22H25N3
MW 331.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

Ki 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 7.37 7.37 42.7 2
Histamine H3 receptor
CHEMBL4124
 Ki 6.07 6.07 851.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 42.66 nM 7.37 Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece... 19588934
Histamine H3 receptor Ki = 42.7 nM 7.37 Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece... 19588934
Histamine H3 receptor Ki = 851.14 nM 6.07 Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin... 19588934
Histamine H3 receptor Ki = 851.0 nM 6.07 Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin... 19588934

Literature References

PubMed DOI Target Context # Activities
19588934 10.1021/jm900480x Histamine H3 receptor 4

Data from ChEMBL 36 via Core Engine