Compound Detail
CHEMBL409012
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Basic Information
| ChEMBL ID | CHEMBL409012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDYMUJPNPOBLGS-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
275.2
MW (Da)
0.45
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Kd 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl diphosphate synthase CHEMBL5831 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.99 | 5.99 | 1030.0 | 1 |
| Farnesyl diphosphate synthase CHEMBL4752 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
| Farnesyl synthetase, putative CHEMBL5833 | IC50 | 4.78 | 4.78 | 16790.0 | 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 | 18096393 |
| Trypanosoma cruzi | IC50 | = | 540.0 | nM | 6.27 | Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells | 18096393 |
| Unchecked | Kd | = | 1030.0 | nM | 5.99 | Binding affinity to Trypanosoma cruzi farnesyl diphosphate synthase at 250 uM at... | 22715997 |
| Farnesyl diphosphate synthase | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of Trypanosoma cruzi FPPS | 18096393 |
| Farnesyl synthetase, putative | IC50 | = | 16790.0 | nM | 4.78 | Inhibition of Trypanosoma cruzi SPPS | 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 |
| 22715997 | 10.1021/jm300425y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine