Compound Detail
CHEMBL316844
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL316844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZFMRKCPGOONMR-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.2
MW (Da)
0.44
ALogP
5
HBA
6
HBD
156.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.49
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 8.49 | 7.0633 | 3.3 | 3 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.01 | 4.01 | 97723.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 3.251 | nM | 8.49 | Negative logarithm of inhibitory concentration against bone resorption | 12825934 |
| Farnesyl pyrophosphate synthase | Ki | = | 43.0 | nM | 7.37 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 450.0 | nM | 6.35 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 446.68 | nM | 6.35 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Unchecked | IC50 | = | 98000.0 | nM | 4.01 | Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... | 14711309 |
| Unchecked | IC50 | = | 97723.72 | nM | 4.01 | pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... | 14711309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711309 | 10.1021/jm0303709 | Unchecked | 4 |
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 12825934 | 10.1021/jm030054u | Farnesyl pyrophosphate synthase | 2 |
| 12166945 | 10.1021/jm020819i | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine