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Compound Detail

CHEMBL401954

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C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(C3CCCC3)C[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401954
Phase Preclinical
Structure Type MOL
InChI Key MJQVOFAVZVQEPV-XUZZJYLKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.6
MW (Da)
4.60
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.77
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 C24H34N2
MW 350.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

Ki 2 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 10.11 10.105 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.07762 nM 10.11 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex 18194865
Histamine H3 receptor Ki = 0.08 nM 10.1 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex 18194865

Literature References

PubMed DOI Target Context # Activities
18194865 10.1016/j.bmcl.2007.12.059 Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine