Compound Detail
CHEMBL5172381
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CC(C)(C)OC(=O)NNC(=O)C(CC#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5172381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMMLVNRQZWIZAO-DUSLRRAJSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
2.33
ALogP
8
HBA
4
HBD
155.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 4.88 | 4.4733 | 13300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 13300.0 | nM | 4.88 | Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... | 36257060 |
| Escherichia coli | IC50 | = | 51400.0 | nM | 4.29 | Antibacterial activity against recombinant OM pore producing Escherichia coli as... | 36257060 |
| Escherichia coli | IC50 | = | 56100.0 | nM | 4.25 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 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