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Compound Detail

CHEMBL488248

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Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488248
Phase Preclinical
Structure Type MOL
InChI Key PRPSMPHMELIHFQ-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.47
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2
MW 363.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 9.17
Ki 4 meas. best 9.66
EC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.66 9.02 0.2 2
Histamine H3 receptor
CHEMBL264
 IC50 9.17 9.17 0.7 1
Histamine H3 receptor
CHEMBL3263
 Ki 8.62 8.62 2.4 1
Histamine H3 receptor
CHEMBL3263
 EC50 8.02 8.02 9.6 1
Histamine H3 receptor
CHEMBL4124
 Ki 7.92 7.92 12.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 5.66 5.66 2200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.54 5.54 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.2188 nM 9.66 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Histamine H3 receptor IC50 = 0.68 nM 9.17 Inverse agonist activity at human histamine H3 receptor assessed as inhibition o... 18952421
Histamine H3 receptor Ki = 2.4 nM 8.62 Displacement of 3-([1,1,1-3H]methyl)-2-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)... 19553110
Histamine H3 receptor Ki = 4.2 nM 8.38 Binding affinity to human histamine H3 receptor by competitive binding assay 19553110
Histamine H3 receptor EC50 = 9.6 nM 8.02 Inverse agonist activity at mouse histamine H3 receptor overexpressed in HEK293 ... 19553110
Histamine H3 receptor Ki = 12.0 nM 7.92 Binding affinity to rat histamine H3 receptor by competitive binding assay 19553110
Alpha-1A adrenergic receptor IC50 = 2200.0 nM 5.66 Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in... 18952421
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2900.0 nM 5.54 Displacement of [35S]MK499 from human ERG expressed in HEK293 cells 18952421
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2900.0 nM 5.54 Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding... 21802950

Literature References

PubMed DOI Target Context # Activities
19553110 10.1016/j.bmcl.2009.06.025 Histamine H3 receptor 5
19553110 10.1016/j.bmcl.2009.06.025 ADMET 2
18952421 10.1016/j.bmcl.2008.10.034 Histamine H3 receptor 1
18952421 10.1016/j.bmcl.2008.10.034 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18952421 10.1016/j.bmcl.2008.10.034 Alpha-1A adrenergic receptor 1
19553110 10.1016/j.bmcl.2009.06.025 Rattus norvegicus 1
19553110 10.1016/j.bmcl.2009.06.025 Brain 1
19553110 10.1016/j.bmcl.2009.06.025 Cerebrospinal fluid 1
19553110 10.1016/j.bmcl.2009.06.025 Histamine H1 receptor 1
19553110 10.1016/j.bmcl.2009.06.025 Histamine H2 receptor 1
19553110 10.1016/j.bmcl.2009.06.025 Histamine H4 receptor 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
21802950 10.1016/j.bmcl.2011.07.006 No relevant target 1

Data from ChEMBL 36 via Core Engine