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Compound Detail

CHEMBL237087

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C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237087
Phase Preclinical
Structure Type MOL
InChI Key HDRIBIYPLKZUDQ-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.5
MW (Da)
2.75
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O
MW 312.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.42

Activity Summary

Ki 5 meas. best 9.1
Kd 3 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 9.31 9.265 0.5 2
Histamine H3 receptor
CHEMBL264
 Ki 9.1 8.98 0.8 4
Histamine H3 receptor
CHEMBL4124
 Kd 8.33 8.33 4.7 1
Histamine H3 receptor
CHEMBL4124
 Ki 8.15 8.15 7.1 1

Pharmacokinetic Data

Parameter Value Units Species
F 11.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 0.4898 nM 9.31 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... 19524331
Histamine H3 receptor Kd = 0.6026 nM 9.22 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... 19577344
Histamine H3 receptor Ki = 0.8 nM 9.1 Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor ... 20843691
Histamine H3 receptor Ki = 1.0 nM 9.0 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 19577344
Histamine H3 receptor Ki = 1.175 nM 8.93 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 19524331
Histamine H3 receptor Ki = 1.3 nM 8.89 Binding affinity to human histamine H3 receptor 17616397
Histamine H3 receptor Kd = 4.677 nM 8.33 Antagonist activity at rat H3 receptor expressed in SK-N-MC cells assessed as in... 19524331
Histamine H3 receptor Ki = 7.079 nM 8.15 Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expre... 19524331

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 8
19524331 10.1016/j.ejmech.2009.04.049 Rattus norvegicus 5
- 10.6019/CHEMBL5058564 HEK-293T 5
19524331 10.1016/j.ejmech.2009.04.049 Histamine H3 receptor 4
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5058564 U2OS 2
19577344 10.1016/j.ejmech.2009.06.007 Histamine H3 receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
19524331 10.1016/j.ejmech.2009.04.049 Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine