Compound Detail
CHEMBL436771
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CC(C)CCOc1c2cccc1Cc1cc(CCCOS(=O)(=O)[O-])cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCCOS(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL436771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGKMQIBNBXUEFO-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1207756 |
| Active Moiety | CHEMBL1207756 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
8.13
ALogP
10
HBA
4
HBD
186.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Klebsiella pneumoniae CHEMBL350 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Serratia marcescens CHEMBL614593 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Klebsiella pneumoniae | IC50 | = | 2100.0 | nM | 5.68 | Antibacterial activity against Klebsiella pneumoniae assessed as LPS neutralisat... | 17181157 |
| Serratia marcescens | IC50 | = | 4200.0 | nM | 5.38 | Antibacterial activity against Serratia marcescens assessed as LPS neutralisatio... | 17181157 |
| Escherichia coli | IC50 | = | 5000.0 | nM | 5.3 | Antibacterial activity against Escherichia coli 055:B5 assessed as LPS neutralis... | 17181157 |
| Escherichia coli | IC50 | = | 5000.0 | nM | 5.3 | Antibacterial activity against Escherichia coli 0111:B4 assessed as LPS neutrali... | 17181157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181157 | 10.1021/jm0610447 | Escherichia coli | 2 |
| 17181157 | 10.1021/jm0610447 | Pseudomonas aeruginosa | 1 |
| 17181157 | 10.1021/jm0610447 | Klebsiella pneumoniae | 1 |
| 17181157 | 10.1021/jm0610447 | Salmonella typhimurium | 1 |
| 17181157 | 10.1021/jm0610447 | Serratia marcescens | 1 |
Data from ChEMBL 36 via Core Engine