Compound Detail
CHEMBL5172433
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COc1ccc(CNC(=O)OC(C)(C)C)cc1OCC#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F
Basic Information
| ChEMBL ID | CHEMBL5172433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUGSDWCWGOPCDD-HXUWFJFHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
3.61
ALogP
7
HBA
2
HBD
106.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acinetobacter baumannii CHEMBL614425 | IC50 | 4.54 | 4.35 | 28700.0 | 3 |
| Escherichia coli CHEMBL354 | IC50 | 4.37 | 4.36 | 42900.0 | 2 |
| Pseudomonas aeruginosa CHEMBL348 | IC50 | 4.33 | 4.33 | 46900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acinetobacter baumannii | IC50 | = | 28700.0 | nM | 4.54 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 36257060 |
| Acinetobacter baumannii | IC50 | = | 42400.0 | nM | 4.37 | Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... | 36257060 |
| Escherichia coli | IC50 | = | 42900.0 | nM | 4.37 | Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... | 36257060 |
| Escherichia coli | IC50 | = | 44400.0 | nM | 4.35 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 36257060 |
| Pseudomonas aeruginosa | IC50 | = | 46900.0 | nM | 4.33 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 36257060 |
| Acinetobacter baumannii | IC50 | = | 72200.0 | nM | 4.14 | Antibacterial activity against efflux pump lacking Acinetobacter baumannii asses... | 36257060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36257060 | 10.1021/acs.jmedchem.2c01349 | Acinetobacter baumannii | 4 |
| 36257060 | 10.1021/acs.jmedchem.2c01349 | Escherichia coli | 4 |
| 36257060 | 10.1021/acs.jmedchem.2c01349 | Pseudomonas aeruginosa | 4 |
Data from ChEMBL 36 via Core Engine