Compound Detail
CHEMBL2335165
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Basic Information
| ChEMBL ID | CHEMBL2335165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYBLCORUTWKJOI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
1.95
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.14
Ki 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 7.14 | 7.085 | 72.5 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Kd | 3.38 | 3.38 | 412000.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Ki | 3.22 | 3.22 | 606000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.16 | 10'6/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 72.5 | nM | 7.14 | Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... | 24454993 |
| Beta-2 adrenergic receptor | Kd | = | 93.4 | nM | 7.03 | Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... | 24454993 |
| Beta-1 adrenergic receptor | Ki | = | 1584.89 | nM | 5.8 | Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic rece... | 23517028 |
| Neutrophil cytosol factor 1 | Kd | = | 412000.0 | nM | 3.38 | Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma... | 31922756 |
| Neutrophil cytosol factor 1 | Ki | = | 606000.0 | nM | 3.22 | Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... | 31922756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 16 |
| 24454993 | 10.1021/ml400312j | Beta-2 adrenergic receptor | 9 |
| 24454993 | 10.1021/ml400312j | Vasopressin V2 receptor | 4 |
| 23517028 | 10.1021/jm400140q | Beta-1 adrenergic receptor | 1 |
| 24454993 | 10.1021/ml400312j | Beta-1 adrenergic receptor | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine