Compound Detail
CHEMBL4446046
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CNC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4446046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHDZHSAKQQVWBJ-JPYJTQIMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
1.14
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30954331 | 10.1016/j.bmc.2019.03.056 | Escherichia coli | 4 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella pneumoniae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella oxytoca | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Enterobacter cloacae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella aerogenes | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus mirabilis | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus vulgaris | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Citrobacter freundii | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine