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Compound Detail

CHEMBL1085336

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C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(N4CCCCC4)cc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085336
Phase Preclinical
Structure Type MOL
InChI Key ZKIWXUBGHCOMER-OAQYLSRUSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
5.92
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3
MW 399.58
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

Ki 4 meas. best 9.0
IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.0 9.0 1.0 2
Histamine H3 receptor
CHEMBL4124
 Ki 8.64 8.64 2.3 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.16 6.16 690.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.0 nM 9.0 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 20457525
Histamine H3 receptor Ki = 1.0 nM 9.0 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Histamine H3 receptor Ki = 2.3 nM 8.64 Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 690.0 nM 6.16 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2800.0 nM 5.55 Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... 21802950

Literature References

PubMed DOI Target Context # Activities
20457525 10.1016/j.bmcl.2010.04.045 Histamine H3 receptor 2
20457525 10.1016/j.bmcl.2010.04.045 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20457525 10.1016/j.bmcl.2010.04.045 Unchecked 1
21802950 10.1016/j.bmcl.2011.07.006 No relevant target 1
21802950 10.1016/j.bmcl.2011.07.006 Histamine H3 receptor 1
21802950 10.1016/j.bmcl.2011.07.006 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine