Compound Detail
CHEMBL55359
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Basic Information
| ChEMBL ID | CHEMBL55359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPUCYGNICODQKR-UHFFFAOYSA-N |
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
315.2
MW (Da)
0.18
ALogP
5
HBA
5
HBD
148.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.91 | 1200.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.7 | 4.7 | 19800.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.14 | 4.14 | 72520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... | 19053772 |
| Unchecked | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... | 19053772 |
| Trypanosoma brucei rhodesiense | IC50 | = | 19800.0 | nM | 4.7 | In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... | 12086478 |
| Trypanosoma brucei rhodesiense | IC50 | = | 19952.62 | nM | 4.7 | Predicted pIC50 against Trypomastigotes Brucei rhodesiense. | 12086478 |
| Trypanosoma brucei | IC50 | = | 19800.0 | nM | 4.7 | Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... | 11300872 |
| HFF | IC50 | = | 72520.0 | nM | 4.14 | In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... | 15857119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053772 | 10.1021/jm8009074 | Plasmodium falciparum | 2 |
| 19053772 | 10.1021/jm8009074 | Unchecked | 2 |
| 11300872 | 10.1021/jm0002578 | Trypanosoma cruzi | 2 |
| 12086478 | 10.1021/jm0102809 | Trypanosoma brucei rhodesiense | 2 |
| 14695831 | 10.1021/jm030084x | KB | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Entamoeba histolytica | 1 |
| 17149863 | 10.1021/jm060492b | Escherichia coli | 1 |
| 15857119 | 10.1021/jm040132t | ADMET | 1 |
| 15857119 | 10.1021/jm040132t | KB | 1 |
| 15857119 | 10.1021/jm040132t | HFF | 1 |
| 12014956 | 10.1021/jm010412y | Geranylgeranyl pyrophosphate synthase | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 14695831 | 10.1021/jm030084x | ADMET | 1 |
| 14695831 | 10.1021/jm030084x | Plasmodium falciparum | 1 |
| 14695831 | 10.1021/jm030084x | Entamoeba histolytica | 1 |
| 11300872 | 10.1021/jm0002578 | Vero | 1 |
| 11300872 | 10.1021/jm0002578 | Plasmodium falciparum | 1 |
| 11300872 | 10.1021/jm0002578 | Leishmania donovani | 1 |
| 11300872 | 10.1021/jm0002578 | Trypanosoma brucei | 1 |
| 12086478 | 10.1021/jm0102809 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine