Compound Detail
CHEMBL5200772
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Basic Information
| ChEMBL ID | CHEMBL5200772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEBRVWHOZBHKMF-XFULWGLBSA-M |
| Parent Compound | CHEMBL5222530 |
| Active Moiety | CHEMBL5222530 |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.51
ALogP
3
HBA
1
HBD
53.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 4.9 | 4.6475 | 12700.0 | 4 |
| Acinetobacter baumannii CHEMBL614425 | IC50 | 4.7 | 4.4833 | 19800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 12700.0 | nM | 4.9 | Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... | 36257060 |
| Escherichia coli | IC50 | = | 16600.0 | nM | 4.78 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 36257060 |
| Acinetobacter baumannii | IC50 | = | 19800.0 | nM | 4.7 | Antibacterial activity against efflux pump lacking/recombinant OM pore producing... | 36257060 |
| Acinetobacter baumannii | IC50 | = | 19800.0 | nM | 4.7 | Antibacterial activity against recombinant OM pore producing Acinetobacter bauma... | 36257060 |
| Escherichia coli | IC50 | = | 28300.0 | nM | 4.55 | Antibacterial activity against recombinant OM pore producing Escherichia coli as... | 36257060 |
| Escherichia coli | IC50 | = | 43900.0 | nM | 4.36 | Antibacterial activity against wild type Escherichia coli assessed as inhibition... | 36257060 |
| Acinetobacter baumannii | IC50 | = | 89700.0 | nM | 4.05 | 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