Compound Detail
CHEMBL3770211
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O=C(NO)[C@@H]1C[C@H](O)[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)O1
Basic Information
| ChEMBL ID | CHEMBL3770211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOHJNUPDGJQKGL-VABKMULXSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
1.61
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.06
Ki 2 meas. best 4.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 12000.0 | nM | 4.92 | Inhibition of Escherichia coli BL21(DE3) LpxC C63A mutant using UDP-3-O-(R-3-hyd... | 26866455 |
| Unchecked | Ki | = | 12000.0 | nM | 4.92 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
| Unchecked | IC50 | = | 87000.0 | nM | 4.06 | Inhibition of Escherichia coli BL21(DE3) LpxC C63A mutant using UDP-3-O-(R-3-hyd... | 26866455 |
| Unchecked | IC50 | = | 87000.0 | nM | 4.06 | 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 |
| 26866455 | 10.1016/j.ejmech.2016.01.032 | Escherichia coli | 2 |
| 26866455 | 10.1016/j.ejmech.2016.01.032 | Unchecked | 2 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine