Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL263101

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263101
Phase Preclinical
Structure Type MOL
InChI Key VLKAMDZYTNJHHG-QGZVFWFLSA-N
3
Targets
14
Activities
3
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
5.18
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4
MW 382.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

Ki 9 meas. best 9.52
EC50 4 meas. best 8.8
IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.52 9.4825 0.3 4
Histamine H3 receptor
CHEMBL264
 EC50 8.8 8.8 1.6 2
Histamine H3 receptor
CHEMBL4124
 Ki 8.71 8.6425 1.9 4
Histamine H3 receptor
CHEMBL4124
 EC50 8.14 8.14 7.2 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.0 5.0 10000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.4 4.4 40000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.33 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.3 nM 9.52 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Histamine H3 receptor Ki = 0.3388 nM 9.47 Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed i... 17918921
Histamine H3 receptor Ki = 0.34 nM 9.47 Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed i... 17918921
Histamine H3 receptor Ki = 0.34 nM 9.47 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 20457525
Histamine H3 receptor EC50 = 1.585 nM 8.8 Agonist activity at human histamine H3 receptor expressed in HEK239 cells assess... 17918921
Histamine H3 receptor EC50 = 1.58 nM 8.8 Agonist activity at human histamine H3 receptor expressed in HEK239 cells assess... 17918921
Histamine H3 receptor Ki = 1.95 nM 8.71 Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in ... 17918921
Histamine H3 receptor Ki = 1.95 nM 8.71 Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in ... 17918921
Histamine H3 receptor Ki = 2.0 nM 8.7 Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... 20457525
Histamine H3 receptor Ki = 3.55 nM 8.45 Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells asses... 17918921
Histamine H3 receptor EC50 = 7.244 nM 8.14 Agonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed... 17918921
Histamine H3 receptor EC50 = 7.24 nM 8.14 Agonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed... 17918921
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 10000.0 nM 5.0 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 40000.0 nM 4.4 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 5
17918921 10.1021/jm0705051 Plasma 4
17918921 10.1021/jm0705051 Brain 2
20457525 10.1016/j.bmcl.2010.04.045 Histamine H3 receptor 2
17918921 10.1021/jm0705051 Nucleic Acid 1
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