Compound Detail
CHEMBL4475789
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C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccc(F)cn3)[C@H]2S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4475789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGGAVCBGXGVPPG-GNSZSAMFSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
0.61
ALogP
9
HBA
3
HBD
171.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
IC50 1 meas. best 8.2
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.3 | hr | Pseudomonas aeruginosa PAO1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.3 | nM | 8.2 | Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 using nitrocefin ... | 33913328 |
| Unchecked | Ki | = | 110.0 | nM | 6.96 | Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 assessed as appar... | 33913328 |
| Unchecked | Ki | = | 495.0 | nM | 6.3 | 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 | 10 |
| 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