Compound Detail
CHEMBL1559535
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Basic Information
| ChEMBL ID | CHEMBL1559535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCRABWZMGNEZJV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
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
Ki 3 meas. best 6.66
IC50 2 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.66 | 6.655 | 220.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.03 | 4.03 | 93711.3 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Ki | 2.97 | 2.97 | 1070000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Ki | = | 220.0 | nM | 6.66 | Binding affinity to beta1 adrenergic receptor (unknown origin) | 23614494 |
| Beta-1 adrenergic receptor | Ki | = | 223.87 | nM | 6.65 | Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic rece... | 23517028 |
| Unchecked | IC50 | = | 93711.3 | nM | 4.03 | Phenotypic growth assay for Mycobacterium tuberculosis grown for 4 days on DPPC,... | - |
| Neutrophil cytosol factor 1 | Ki | = | 1070000.0 | nM | 2.97 | Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... | 31922756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988442 | Unchecked | 5 |
| 23517028 | 10.1021/jm400140q | Muscarinic acetylcholine receptor M4 | 2 |
| 23517028 | 10.1021/jm400140q | Muscarinic acetylcholine receptor M3 | 2 |
| 23517028 | 10.1021/jm400140q | Muscarinic acetylcholine receptor M2 | 2 |
| 23517028 | 10.1021/jm400140q | Muscarinic acetylcholine receptor M1 | 2 |
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| - | 10.6019/CHEMBL4513160 | Pseudomonas aeruginosa | 2 |
| 23614494 | 10.1021/jm400561w | Beta-1 adrenergic receptor | 1 |
| 23517028 | 10.1021/jm400140q | Beta-1 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4513160 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine