Compound Detail
CHEMBL2326236
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Basic Information
| ChEMBL ID | CHEMBL2326236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDPWPJTXUKMLPS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
1.39
ALogP
3
HBA
4
HBD
138.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl diphosphate synthase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorp... | 23318904 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Toxoplasma gondii FPPS incubated for 30 mins by scintillation coun... | 34894691 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant Toxoplasma gondii Farnesyl pyrophosphate synthase | 37871407 |
| Toxoplasma gondii | EC50 | = | 5000.0 | nM | 5.3 | Antiparasitic activity against Toxoplasma gondii tachyzoites infected in hTRET c... | 37871407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23318904 | 10.1016/j.ejmech.2012.12.015 | 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 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | Unchecked | 1 |
| 37871407 | 10.1016/j.ejmech.2023.115885 | Unchecked | 1 |
| 37871407 | 10.1016/j.ejmech.2023.115885 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine