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Compound Detail

CHEMBL237394

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CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237394
Phase Preclinical
Structure Type MOL
InChI Key JBAFEJCXHMAIBL-GOSISDBHSA-N
3
Targets
14
Activities
3
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.61
ALogP
7
HBA
0
HBD
69.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O
MW 442.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.85

Activity Summary

Ki 9 meas. best 9.73
EC50 4 meas. best 9.23
IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.73 9.7175 0.2 4
Histamine H3 receptor
CHEMBL4124
 Ki 9.31 9.2325 0.5 4
Histamine H3 receptor
CHEMBL264
 EC50 9.23 9.23 0.6 2
Histamine H3 receptor
CHEMBL4124
 EC50 9.13 9.13 0.7 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.58 5.58 2600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.98 4.98 10400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.833 mL.min-1.kg-1 Rattus norvegicus
F 70.0 % Rattus norvegicus
T1/2 8.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.1862 nM 9.73 Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed i... 17918921
Histamine H3 receptor Ki = 0.19 nM 9.72 Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed i... 17918921
Histamine H3 receptor Ki = 0.19 nM 9.72 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 20457525
Histamine H3 receptor Ki = 0.2 nM 9.7 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Histamine H3 receptor Ki = 0.4898 nM 9.31 Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in ... 17918921
Histamine H3 receptor Ki = 0.49 nM 9.31 Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in ... 17918921
Histamine H3 receptor Ki = 0.49 nM 9.31 Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... 20457525
Histamine H3 receptor EC50 = 0.5888 nM 9.23 Agonist activity at human histamine H3 receptor expressed in HEK239 cells assess... 17918921
Histamine H3 receptor EC50 = 0.59 nM 9.23 Agonist activity at human histamine H3 receptor expressed in HEK239 cells assess... 17918921
Histamine H3 receptor EC50 = 0.7413 nM 9.13 Agonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed... 17918921
Histamine H3 receptor EC50 = 0.74 nM 9.13 Agonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed... 17918921
Histamine H3 receptor Ki = 1.0 nM 9.0 Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells asses... 17918921
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2600.0 nM 5.58 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10400.0 nM 4.98 Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... 21802950

Literature References

PubMed DOI Target Context # Activities
17918921 10.1021/jm0705051 Histamine H3 receptor 14
17918921 10.1021/jm0705051 Rattus norvegicus 7
17918921 10.1021/jm0705051 Plasma 4
20457525 10.1016/j.bmcl.2010.04.045 Histamine H3 receptor 2
17918921 10.1021/jm0705051 Brain 1
17918921 10.1021/jm0705051 Nucleic Acid 1
20457525 10.1016/j.bmcl.2010.04.045 Unchecked 1
20457525 10.1016/j.bmcl.2010.04.045 Voltage-gated inwardly rectifying potassium channel KCNH2 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