Compound Detail
CHEMBL2326222
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Basic Information
| ChEMBL ID | CHEMBL2326222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRTQYBAMIQXTII-UHFFFAOYSA-O |
| Parent Compound | CHEMBL3558875 |
| Active Moiety | CHEMBL3558875 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.28
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Farnesyl diphosphate synthase CHEMBL4752 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl diphosphate synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorp... | 23318904 |
| Farnesyl diphosphate synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m... | 31296439 |
| Farnesyl diphosphate synthase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Trypanosoma cruzi farnesyl diphosphate synthase assessed as incorp... | 23318904 |
| Farnesyl diphosphate synthase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 m... | 31296439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Farnesyl diphosphate synthase | 2 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Farnesyl diphosphate synthase | 2 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Toxoplasma gondii | 1 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Vero | 1 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Trypanosoma cruzi | 1 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Trypanosoma cruzi | 1 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine