Compound Detail
CHEMBL3596801
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Basic Information
| ChEMBL ID | CHEMBL3596801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASHZUZPHEYBPFH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.8
MW (Da)
3.73
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Micrococcus luteus CHEMBL614421 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Micrococcus luteus | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of bio-film formation of Micrococcus luteus MTCC 2470 incubated for 2... | 26048810 |
| Staphylococcus aureus | IC50 | = | 19700.0 | nM | 4.71 | Inhibition of bio-film formation of Staphylococcus aureus MLS16 MTCC 2940 incuba... | 26048810 |
| Bacillus subtilis | IC50 | = | 43800.0 | nM | 4.36 | Inhibition of bio-film formation of Bacillus subtilis MTCC 121 incubated for 24 ... | 26048810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Staphylococcus aureus | 3 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Micrococcus luteus | 3 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Bacillus subtilis | 3 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Escherichia coli | 3 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Raoultella planticola | 3 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Pseudomonas aeruginosa | 1 |
| 26048810 | 10.1016/j.bmcl.2015.05.041 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine