Compound Detail
CHEMBL4476316
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C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(Br)ccn3)[C@H]2S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4476316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUTDSXJOEFQYGG-WVMBVAROSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.4
MW (Da)
1.23
ALogP
9
HBA
3
HBD
171.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
IC50 1 meas. best 9.05
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.75 | hr | Pseudomonas aeruginosa PAO1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.9 | nM | 9.05 | Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 using nitrocefin ... | 33913328 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 assessed as appar... | 33913328 |
| Unchecked | Ki | = | 140.0 | nM | 6.85 | Inhibition of carbapenem-resistant Acinetobacter baumannii ATCC 17978 OXA-24/40 ... | 32196336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33913328 | 10.1021/acs.jmedchem.1c00369 | Unchecked | 45 |
| 32196336 | 10.1021/acs.jmedchem.0c00127 | Unchecked | 13 |
| 32196336 | 10.1021/acs.jmedchem.0c00127 | No relevant target | 3 |
| 32196336 | 10.1021/acs.jmedchem.0c00127 | Beta-lactamase OXA-23 | 1 |
| 32196336 | 10.1021/acs.jmedchem.0c00127 | Beta-lactamase TEM-1 | 1 |
Data from ChEMBL 36 via Core Engine