Compound Detail
CHEMBL4543393
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Basic Information
| ChEMBL ID | CHEMBL4543393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFVZMXLPDLLCIR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
2.25
ALogP
4
HBA
3
HBD
131.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human FPPS using IPP and GPP as substrate | 30730737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Bacillus subtilis | 3 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | HEK293 | 2 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Staphylococcus aureus | 1 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Mycolicibacterium smegmatis | 1 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Bacillus anthracis | 1 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Farnesyl pyrophosphate synthase | 1 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | No relevant target | 1 |
| 30730737 | 10.1021/acs.jmedchem.8b01878 | Clostridioides difficile | 1 |
Data from ChEMBL 36 via Core Engine