Compound Detail
CHEMBL559791
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Basic Information
| ChEMBL ID | CHEMBL559791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBQWSABZWIYVAB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
2.53
ALogP
9
HBA
3
HBD
127.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| DnaC helicase CHEMBL5643 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Bacillus anthracis CHEMBL613904 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Bacillus anthracis DNA helicase DnaB expressed in Escherichia coli... | 19477652 |
| DnaC helicase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand u... | 19477652 |
| Bacillus anthracis | IC50 | = | 100000.0 | nM | 4.0 | Antibacterial activity against permeabilized polA-deficient Bacillus anthracis S... | 19477652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus anthracis | 2 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Unchecked | 2 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | HeLa | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Staphylococcus aureus | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | DnaC helicase | 1 |
Data from ChEMBL 36 via Core Engine