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Compound Detail

CHEMBL1085396

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Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085396
Phase Preclinical
Structure Type MOL
InChI Key CNMDDAFIBJNBFQ-QGZVFWFLSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.0
MW (Da)
6.55
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.36
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 C26H26ClN3O
MW 431.97
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

Ki 4 meas. best 9.8
IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.8 9.8 0.2 2
Histamine H3 receptor
CHEMBL4124
 Ki 9.4 9.4 0.4 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.4 6.4 400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.16 nM 9.8 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 20457525
Histamine H3 receptor Ki = 0.16 nM 9.8 Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor ... 21802950
Histamine H3 receptor Ki = 0.4 nM 9.4 Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 recepto... 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 400.0 nM 6.4 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells 20457525
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1600.0 nM 5.8 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