Compound Detail
CHEMBL1807851
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C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1807851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFFWPQZVZZEZMJ-SUDWGGGTSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
0.23
ALogP
9
HBA
3
HBD
128.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.31 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 96.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.25 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Streptococcus pneumoniae LigA by FRET-based assay | 21719282 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Staphylococcus aureus LigA by FRET-based assay | 21719282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Unchecked | 2 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | No relevant target | 2 |
| 22154350 | 10.1016/j.bmcl.2011.11.071 | Rattus norvegicus | 2 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Streptococcus pneumoniae | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Plasma | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Staphylococcus aureus | 1 |
| 22154350 | 10.1016/j.bmcl.2011.11.071 | Streptococcus pneumoniae | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine