Compound Detail
CHEMBL363145
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Basic Information
| ChEMBL ID | CHEMBL363145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPCUJJZSYCFDGW-UHFFFAOYSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.1
MW (Da)
-1.65
ALogP
5
HBA
4
HBD
151.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
EC50 1 meas. best 5.03
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL3693 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Dictyostelium discoideum CHEMBL612373 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 30.0 | nM | 7.52 | Binding affinity towards Farnesyl diphosphate synthase from leishmania major | 15828834 |
| Mus musculus | IC50 | = | 370.0 | nM | 6.43 | In vitro inhibitory concentration against bone resorption in 17 day old fetal mo... | 15828834 |
| Dictyostelium discoideum | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory concentration against Dictyostelium discoideum cell growth | 15828834 |
| Unchecked | EC50 | = | 9300.0 | nM | 5.03 | 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 |
Data from ChEMBL 36 via Core Engine