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Compound Detail

CHEMBL179702

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C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179702
Phase Preclinical
Structure Type MOL
InChI Key CFUHKRLMDNFZED-NHCUHLMSSA-N
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
4.47
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N2O3
MW 422.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.18

Activity Summary

Ki 5 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.39 9.3867 0.4 3
Histamine H3 receptor
CHEMBL4124
 Ki 8.78 8.78 1.7 2

Pharmacokinetic Data

Parameter Value Units Species
CL 53.33 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Canis lupus familiaris
CL 16.67 mL.min-1.kg-1 Cercopithecidae
F 121.0 % Rattus norvegicus
F 33.0 % Canis lupus familiaris
F 78.0 % Cercopithecidae
T1/2 1.3 hr Rattus norvegicus
T1/2 2.6 hr Canis lupus familiaris
T1/2 5.3 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.4074 nM 9.39 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 0.41 nM 9.39 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 0.42 nM 9.38 Binding affinity to human H3R expressed in rat C6 cells 28797771
Histamine H3 receptor Ki = 1.66 nM 8.78 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000
Histamine H3 receptor Ki = 1.66 nM 8.78 In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... 15634000

Literature References

PubMed DOI Target Context # Activities
15634000 10.1021/jm040118g ADMET 13
15634000 10.1021/jm040118g Histamine H3 receptor 5
15634000 10.1021/jm040118g Rattus norvegicus 2
28797771 10.1016/j.bmc.2017.07.058 Histamine H3 receptor 1
28797771 10.1016/j.bmc.2017.07.058 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine