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Compound Detail

CHEMBL4796748

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CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796748
Phase Preclinical
Structure Type MOL
InChI Key POAUPBITMOGOTG-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.77
ALogP
4
HBA
0
HBD
39.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FN3O
MW 367.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.74

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 3.981 nM 8.4 Binding affinity to human H3R 33261900

Literature References

PubMed DOI Target Context # Activities
33261900 10.1016/j.ejmech.2020.113041 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine