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Compound Detail

CHEMBL322145

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FC(F)(F)c1cc(OCCCc2c[nH]cn2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322145
Phase Preclinical
Structure Type MOL
InChI Key DFJKWRRWRYTYFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
4.46
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.65
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 C14H12F6N2O
MW 338.25
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

Ki 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 6.94 6.94 116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 116.0 nM 6.94 In vitro inhibitory activity against histamine H3 receptor using [3H]histamine a... 15163206

Literature References

PubMed DOI Target Context # Activities
15163206 10.1021/jm031141p Histamine H3 receptor 2
15163206 10.1021/jm031141p Mus musculus 2

Data from ChEMBL 36 via Core Engine