Compound Detail
CHEMBL540680
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Basic Information
| ChEMBL ID | CHEMBL540680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMVNNUIMTGKSKX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
449.3
MW (Da)
4.91
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Bacillus anthracis CHEMBL613904 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 8000.0 | nM | 5.1 | Inhibition of Bacillus anthracis DNA helicase DnaB by Dixon plot analysis in pre... | 19477652 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Bacillus anthracis DNA helicase DnaB expressed in Escherichia coli... | 19477652 |
| Bacillus anthracis | IC50 | = | 25000.0 | nM | 4.6 | 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 | Unchecked | 8 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus anthracis | 6 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Staphylococcus aureus | 3 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Enterococcus faecalis | 2 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Escherichia coli | 2 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus subtilis | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Priestia megaterium | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus licheniformis | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus thuringiensis | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Bacillus cereus | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | Geobacillus stearothermophilus | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | DnaC helicase | 1 |
| 19477652 | 10.1016/j.bmc.2009.05.014 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine