Compound Detail
CHEMBL4514861
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Basic Information
| ChEMBL ID | CHEMBL4514861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHZCZOWQQCJDA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.3
MW (Da)
2.70
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Farnesyl diphosphate synthase CHEMBL4752 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl diphosphate synthase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m... | 31296439 |
| Farnesyl diphosphate synthase | IC50 | = | 136.0 | nM | 6.87 | Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 m... | 31296439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31296439 | 10.1016/j.bmc.2019.07.004 | Farnesyl diphosphate synthase | 2 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Trypanosoma cruzi | 1 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Toxoplasma gondii | 1 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Vero | 1 |
Data from ChEMBL 36 via Core Engine