Compound Detail
CHEMBL3262354
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CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3262354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBSZAZUSOWBEMM-WVNAYLIBSA-J |
| Parent Compound | CHEMBL3306095 |
| Active Moiety | CHEMBL3306095 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.3
MW (Da)
1.41
ALogP
6
HBA
4
HBD
158.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiola... | 24726306 |
| Farnesyl pyrophosphate synthase | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of recombinant FDPS (unknown origin) assessed as decrease in radiolab... | 24726306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24726306 | 10.1016/j.bmc.2014.03.014 | Geranylgeranyl pyrophosphate synthase | 3 |
| 24726306 | 10.1016/j.bmc.2014.03.014 | Farnesyl pyrophosphate synthase | 2 |
| 24726306 | 10.1016/j.bmc.2014.03.014 | Protein farnesyltransferase | 1 |
| 24726306 | 10.1016/j.bmc.2014.03.014 | Geranylgeranyl transferase type I | 1 |
| 24726306 | 10.1016/j.bmc.2014.03.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine