Compound Detail
CHEMBL218414
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CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN)C2
Basic Information
| ChEMBL ID | CHEMBL218414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIWZMTSTLJKIDV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
777.1
MW (Da)
9.16
ALogP
6
HBA
6
HBD
146.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Salmonella typhimurium CHEMBL351 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Salmonella typhimurium | IC50 | = | 2600.0 | nM | 5.58 | Antibacterial activity against Salmonella Typhimurium assessed as LPS neutralisa... | 17181157 |
| Escherichia coli | IC50 | = | 4100.0 | nM | 5.39 | Antibacterial activity against Escherichia coli 055:B5 assessed as LPS neutralis... | 17181157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181157 | 10.1021/jm0610447 | Escherichia coli | 2 |
| 17181157 | 10.1021/jm0610447 | Serratia marcescens | 1 |
| 17181157 | 10.1021/jm0610447 | Pseudomonas aeruginosa | 1 |
| 17181157 | 10.1021/jm0610447 | Salmonella typhimurium | 1 |
| 17181157 | 10.1021/jm0610447 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine