Compound Detail
CHEMBL1233689
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Basic Information
| ChEMBL ID | CHEMBL1233689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUZWTKSKLZRPBL-QYVSTXNMSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
-0.09
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Ki 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.535 | 80.0 | 4 |
| Adenosine deaminase CHEMBL2966 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.003 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Staphylococcus aureus LigA by FRET-based assay | 21719282 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Streptococcus pneumoniae LigA by FRET-based assay | 21719282 |
| Unchecked | IC50 | = | 510.0 | nM | 6.29 | Inhibition of Hemoglobin influenza LigA by FRET-based assay | 21719282 |
| Unchecked | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of Escherichia coli LigA by FRET-based assay | 21719282 |
| Adenosine deaminase | Ki | = | 6600.0 | nM | 5.18 | Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysi... | 21138280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Unchecked | 4 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | No relevant target | 2 |
| 21138280 | 10.1021/jm101286g | Adenosine deaminase | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | DNA ligase 1 | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Streptococcus pneumoniae | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Haemophilus influenzae | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Plasma | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine