Compound Detail
CHEMBL2326229
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Basic Information
| ChEMBL ID | CHEMBL2326229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGPFTXXMYYSRBQ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
2.37
ALogP
3
HBA
4
HBD
115.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
EC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.34 | 30.0 | 2 |
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 7.16 | 7.16 | 69.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Toxoplasma gondii FPPS incubated for 30 mins by scintillation coun... | 34894691 |
| Farnesyl diphosphate synthase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorp... | 23318904 |
| Farnesyl diphosphate synthase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m... | 31296439 |
| Unchecked | IC50 | = | 69.0 | nM | 7.16 | Inhibition of recombinant Toxoplasma gondii Farnesyl pyrophosphate synthase | 37871407 |
| Toxoplasma gondii | EC50 | = | 970.0 | nM | 6.01 | 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 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Farnesyl diphosphate synthase | 2 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | ADMET | 1 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Vero | 1 |
| 23318904 | 10.1016/j.ejmech.2012.12.015 | Toxoplasma gondii | 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 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | Unchecked | 1 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | ADMET | 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