Compound Detail
CHEMBL425896
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Basic Information
| ChEMBL ID | CHEMBL425896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZZXSTVNYCWKHR-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.2
MW (Da)
-0.50
ALogP
4
HBA
4
HBD
142.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.7
EC50 1 meas. best 4.52
Ki 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL3693 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Dictyostelium discoideum CHEMBL612373 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 80.0 | nM | 7.1 | Binding affinity towards Farnesyl diphosphate synthase from leishmania major | 15828834 |
| Dictyostelium discoideum | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against Dictyostelium discoideum cell growth | 15828834 |
| Unchecked | EC50 | = | 30000.0 | nM | 4.52 | Effective concentration against human Gamma delta T cells | 15828834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828834 | 10.1021/jm040209d | Farnesyl pyrophosphate synthase | 1 |
| 15828834 | 10.1021/jm040209d | Dictyostelium discoideum | 1 |
| 15828834 | 10.1021/jm040209d | Unchecked | 1 |
| 15828834 | 10.1021/jm040209d | Mus musculus | 1 |
| 16970405 | 10.1021/jm060280e | MCF7 | 1 |
| 16970405 | 10.1021/jm060280e | NCI-H460 | 1 |
| 16970405 | 10.1021/jm060280e | SF-268 | 1 |
Data from ChEMBL 36 via Core Engine