Compound Detail
CHEMBL2058204
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CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2058204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPNXCPWXQQMNFG-WCZGSDDISA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
-0.44
ALogP
8
HBA
6
HBD
157.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Not specified |
| T1/2 | 2.0 | hr | - |
| T1/2 | 2.0 | hr | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 73.0 | nM | 7.14 | Antibacterial activity against Escherichia coli K-12 ATCC 25404 assessed as inhi... | 22449031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27689912 | 10.1021/acs.jmedchem.6b00948 | ADMET | 4 |
| 27689912 | 10.1021/acs.jmedchem.6b00948 | Escherichia coli | 4 |
| 22449031 | 10.1021/jm300165m | Unchecked | 3 |
| 22449031 | 10.1021/jm300165m | Nucleic Acid | 2 |
| 22449031 | 10.1021/jm300165m | ADMET | 1 |
| 22449031 | 10.1021/jm300165m | Escherichia coli | 1 |
| - | 10.1039/C3MD00346A | Mus musculus | 1 |
| 27689912 | 10.1021/acs.jmedchem.6b00948 | Type 1 fimbrin D-mannose specific adhesin | 1 |
| 27689912 | 10.1021/acs.jmedchem.6b00948 | Unchecked | 1 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Type 1 fimbrin D-mannose specific adhesin | 1 |
Data from ChEMBL 36 via Core Engine