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Compound Detail

CHEMBL331773

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CN1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331773
Phase Preclinical
Structure Type MOL
InChI Key RURXHJWOGXWBLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
1.97
ALogP
3
HBA
1
HBD
52.2
PSA (Ų)
0.88
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 C14H15F3N4O
MW 312.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 6.37 6.37 427.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 427.0 nM 6.37 Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK... 16366610

Literature References

PubMed DOI Target Context # Activities
16366610 10.1021/jm0502081 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine