Compound Detail
CHEMBL2048242
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Basic Information
| ChEMBL ID | CHEMBL2048242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOTCUKJFDSXHNS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
414.3
MW (Da)
2.73
ALogP
5
HBA
5
HBD
149.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.46 | 6.57 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escheri... | 22390415 |
| Farnesyl pyrophosphate synthase | IC50 | = | 2090.0 | nM | 5.68 | Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escheri... | 22390415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22390415 | 10.1021/jm201657x | Farnesyl pyrophosphate synthase | 4 |
| 22390415 | 10.1021/jm201657x | Geranylgeranyl pyrophosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine