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Compound Detail

CHEMBL1770960

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CN[C@@H]1CCN(c2cc(N)nc(NCc3ccccc3)n2)C1

Basic Information

ChEMBL ID CHEMBL1770960
Phase Preclinical
Structure Type MOL
InChI Key XGDRAPPPENHYNV-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.47
ALogP
6
HBA
3
HBD
79.1
PSA (Ų)
0.78
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 C16H22N6
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.22

Activity Summary

Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
Ki 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 69.0 nM 7.16 Displacement of [3H]histamine from human histamine H4 receptor 21458260

Literature References

PubMed DOI Target Context # Activities
21458260 10.1016/j.bmcl.2011.03.017 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine