Compound Detail
CHEMBL4794885
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Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c3c(c(=O)oc12)CCCCC3
Basic Information
| ChEMBL ID | CHEMBL4794885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMAZBNRXXKJBCE-ZIKOTGLESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
0.55
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1075093 | Kd | 4.27 | 4.27 | 53800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Kd | = | 53800.0 | nM | 4.27 | Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isother... | 31785819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31785819 | 10.1016/j.ejmech.2019.111905 | Farnesyl pyrophosphate synthase | 2 |
Data from ChEMBL 36 via Core Engine