Compound Detail
CHEMBL361355
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C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL361355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTRADBQSZJIRMT-GOSISDBHSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.60
ALogP
6
HBA
1
HBD
92.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 9.2 | 9.1667 | 0.6 | 3 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.03 | 7.02 | 93.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.631 | nM | 9.2 | Binding affinity to rat cortical histamine H3 receptor | 21062081 |
| Histamine H3 receptor | Ki | = | 0.71 | nM | 9.15 | In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... | 15634000 |
| Histamine H3 receptor | Ki | = | 0.7079 | nM | 9.15 | In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... | 15634000 |
| Histamine H3 receptor | Ki | = | 93.0 | nM | 7.03 | In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... | 15634000 |
| Histamine H3 receptor | Ki | = | 93.33 | nM | 7.03 | In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam... | 15634000 |
| Histamine H3 receptor | Ki | = | 100.0 | nM | 7.0 | Binding affinity to human histamine H3 receptor | 21062081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634000 | 10.1021/jm040118g | Histamine H3 receptor | 5 |
| 15634000 | 10.1021/jm040118g | ADMET | 5 |
| 15634000 | 10.1021/jm040118g | Rattus norvegicus | 3 |
| 21062081 | 10.1021/jm100064d | Histamine H3 receptor | 2 |
Data from ChEMBL 36 via Core Engine