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Compound Detail

CHEMBL194092

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CC(C)N1CCC(Oc2ccc(CN3CCOCC3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194092
Phase Preclinical
Structure Type MOL
InChI Key AYEMHSJPBSPTSA-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
2.77
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N2O2
MW 318.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

Ki 4 meas. best 8.68
Kd 2 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 9.32 9.32 0.5 2
Histamine H3 receptor
CHEMBL264
 Ki 8.68 8.6775 2.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 0.4786 nM 9.32 Mean functional activity against human H3 receptor 15771465
Histamine H3 receptor Kd = 0.4786 nM 9.32 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... 19577344
Histamine H3 receptor Ki = 2.1 nM 8.68 Binding affinity to human histamine H3 receptor 17616397
Histamine H3 receptor Ki = 2.1 nM 8.68 Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor ... 20843691
Histamine H3 receptor Ki = 2.1 nM 8.68 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 19577344
Histamine H3 receptor Ki = 2.138 nM 8.67 Mean binding affinity for human H3 receptor 15771465

Literature References

PubMed DOI Target Context # Activities
15771465 10.1021/jm049212n Histamine H3 receptor 2
19577344 10.1016/j.ejmech.2009.06.007 Histamine H3 receptor 2
17616397 10.1016/j.bmcl.2007.06.061 Histamine H3 receptor 1
20843691 10.1016/j.bmcl.2010.08.103 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine