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Compound Detail

CHEMBL1770991

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CN[C@@H]1CCN(c2cc(N)nc(N(C)C(C)C)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770991
Phase Preclinical
Structure Type MOL
InChI Key VOKNXLPPDJDMCQ-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
0.70
ALogP
6
HBA
2
HBD
70.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H24N6
MW 264.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.17

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 140.0 nM 6.85 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