Compound Detail
CHEMBL55988
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Basic Information
| ChEMBL ID | CHEMBL55988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUVLUAOBTWOEGO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
331.2
MW (Da)
0.64
ALogP
4
HBA
5
HBD
138.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.27 | 4.27 | 53600.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.23 | 4.23 | 59100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 480.0 | nM | 6.32 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Entamoeba histolytica | IC50 | = | 53600.0 | nM | 4.27 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
| Plasmodium falciparum | IC50 | = | 59100.0 | nM | 4.23 | In vitro growth inhibition against Plasmodium falciparum | 14695831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695831 | 10.1021/jm030084x | ADMET | 2 |
| 14695831 | 10.1021/jm030084x | Entamoeba histolytica | 1 |
| 14695831 | 10.1021/jm030084x | Plasmodium falciparum | 1 |
| 14695831 | 10.1021/jm030084x | KB | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 14695831 | 10.1021/jm030084x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine