Compound Detail
CHEMBL339069
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Basic Information
| ChEMBL ID | CHEMBL339069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQZBAQXTXNIPRA-UHFFFAOYSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
0.49
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 3.85
IC50 1 meas. best 5.44
Ki 1 meas. best 3.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 3.85 | 3.85 | 141600.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Ki | 3.52 | 3.52 | 302000.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 3.21 | 3.21 | 620000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of PLD1 in human Calu1 cells | 19299128 |
| Beta-2 adrenergic receptor | Kd | = | 141600.0 | nM | 3.85 | Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... | 24454993 |
| Neutrophil cytosol factor 1 | Ki | = | 302000.0 | nM | 3.52 | Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... | 31922756 |
| Unchecked | Kd | = | 620000.0 | nM | 3.21 | Binding affinity to Escherichia coli ThiM TPP riboswitch | 37186875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| 11689081 | 10.1021/jm010901y | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 19299128 | 10.1016/j.bmcl.2009.02.125 | Phospholipase D1 | 1 |
| 24454993 | 10.1021/ml400312j | Beta-2 adrenergic receptor | 1 |
| 37186875 | 10.1021/acs.jmedchem.3c00034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine