Compound Detail
CHEMBL260601
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Basic Information
| ChEMBL ID | CHEMBL260601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTUHKTMOLKDMDP-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
1.62
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Farnesyl synthetase, putative CHEMBL5833 | IC50 | 6.6 | 6.585 | 252.0 | 2 |
| Farnesyl diphosphate synthase CHEMBL4752 | IC50 | 6.0 | 5.995 | 1010.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl diphosphate synthase | IC50 | = | 87.0 | nM | 7.06 | Inhibition of Toxoplasma gondii FPPS | 18096393 |
| Farnesyl synthetase, putative | IC50 | = | 252.0 | nM | 6.6 | Inhibition of Trypanosoma cruzi SPPS | 18096393 |
| Farnesyl synthetase, putative | IC50 | = | 272.0 | nM | 6.57 | Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillati... | 21419634 |
| Farnesyl diphosphate synthase | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillati... | 21419634 |
| Farnesyl diphosphate synthase | IC50 | = | 1014.0 | nM | 5.99 | Inhibition of Trypanosoma cruzi FPPS | 18096393 |
| Toxoplasma gondii | IC50 | = | 2600.0 | nM | 5.58 | Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells | 18096393 |
| Trypanosoma cruzi | IC50 | = | 4100.0 | nM | 5.39 | Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells | 18096393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18096393 | 10.1016/j.bmc.2007.12.010 | Farnesyl diphosphate synthase | 2 |
| 18096393 | 10.1016/j.bmc.2007.12.010 | Toxoplasma gondii | 1 |
| 18096393 | 10.1016/j.bmc.2007.12.010 | Trypanosoma cruzi | 1 |
| 18096393 | 10.1016/j.bmc.2007.12.010 | Farnesyl synthetase, putative | 1 |
| 21419634 | 10.1016/j.bmc.2011.02.037 | Farnesyl diphosphate synthase | 1 |
| 21419634 | 10.1016/j.bmc.2011.02.037 | Farnesyl synthetase, putative | 1 |
Data from ChEMBL 36 via Core Engine