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Compound Detail

CHEMBL2047463

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O=C(c1cc2cccc(F)c2[nH]1)N1CCNCC1

Basic Information

ChEMBL ID CHEMBL2047463
Phase Preclinical
Structure Type MOL
InChI Key MKDUNKHURMNDBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
1.35
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14FN3O
MW 247.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.52

Activity Summary

Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
Ki 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
22749391 10.1016/j.ejmech.2012.06.016 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine