Compound Detail
CHEMBL431735
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Basic Information
| ChEMBL ID | CHEMBL431735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWGKGCWXCPLGQR-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
309.2
MW (Da)
0.85
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.97
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 4.97 | 4.965 | 10715.2 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 4.97 | 4.97 | 10740.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.81 | 4.805 | 15600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 1000.0 | nM | 6.0 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 10740.0 | nM | 4.97 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 10715.19 | nM | 4.97 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Entamoeba histolytica | IC50 | = | 15600.0 | nM | 4.81 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
| Entamoeba histolytica | IC50 | = | 16000.0 | nM | 4.8 | Antimicrobial activity against Entamoeba histolytica | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 14695831 | 10.1021/jm030084x | Entamoeba histolytica | 1 |
| 14695831 | 10.1021/jm030084x | Plasmodium falciparum | 1 |
| 14695831 | 10.1021/jm030084x | KB | 1 |
| 14695831 | 10.1021/jm030084x | ADMET | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine