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Compound Detail

CHEMBL1082488

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Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1082488
Phase Preclinical
Structure Type MOL
InChI Key PDKGFOSJNKVHSS-HXUWFJFHSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
5.69
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.43
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 C27H28N4
MW 408.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

Ki 4 meas. best 8.85
IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 8.85 8.85 1.4 1
Histamine H3 receptor
CHEMBL264
 Ki 8.77 8.77 1.7 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 7.52 7.52 30.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.4 nM 8.85 Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... 20457525
Histamine H3 receptor Ki = 1.7 nM 8.77 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 20457525
Histamine H3 receptor Ki = 1.7 nM 8.77 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 30.0 nM 7.52 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 120.0 nM 6.92 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