Compound Detail
CHEMBL4128170
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CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C
Basic Information
| ChEMBL ID | CHEMBL4128170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYWWNDLILWPPJP-REXWONOSSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
3.17
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Kd 1 meas. best 8.62
Ki 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacterial 70S ribosome CHEMBL2363135 | Kd | 8.62 | 8.62 | 2.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacterial 70S ribosome | Kd | = | 2.4 | nM | 8.62 | Binding affinity to Staphylococcus aureus 70S ribosome assessed as dissociation ... | 33477021 |
| Unchecked | Ki | = | 23600.0 | nM | 4.63 | Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli BL21(DE3)... | 33477021 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33477021 | 10.1016/j.bmc.2021.115995 | Staphylococcus aureus | 13 |
| 29805074 | 10.1016/j.bmc.2018.05.017 | Staphylococcus aureus | 7 |
| 33477021 | 10.1016/j.bmc.2021.115995 | Unchecked | 7 |
| 29805074 | 10.1016/j.bmc.2018.05.017 | UDP-N-acetylglucosamine 1-carboxyvinyltransferase 1 | 5 |
| 32827630 | 10.1016/j.bmcl.2020.127509 | Staphylococcus aureus | 5 |
| 29805074 | 10.1016/j.bmc.2018.05.017 | Escherichia coli | 1 |
| 29805074 | 10.1016/j.bmc.2018.05.017 | HepG2 | 1 |
| 29805074 | 10.1016/j.bmc.2018.05.017 | UDP-N-acetylglucosamine 1-carboxyvinyltransferase | 1 |
| 33477021 | 10.1016/j.bmc.2021.115995 | Bacterial 70S ribosome | 1 |
Data from ChEMBL 36 via Core Engine