Compound Detail
CHEMBL406820
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Basic Information
| ChEMBL ID | CHEMBL406820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXRLEBBHLXZUOJ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
273.2
MW (Da)
0.20
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Ki 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 8.48 | 7.715 | 3.3 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.62 | 6.84 | 23.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 3.28 | nM | 8.48 | Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... | 18327899 |
| Farnesyl pyrophosphate synthase | IC50 | = | 23.8 | nM | 7.62 | Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... | 18327899 |
| Farnesyl pyrophosphate synthase | Ki | = | 112.2 | nM | 6.95 | Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 | 18327899 |
| Farnesyl pyrophosphate synthase | IC50 | = | 869.0 | nM | 6.06 | Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 | 18327899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18327899 | 10.1021/jm7015733 | Farnesyl pyrophosphate synthase | 4 |
Data from ChEMBL 36 via Core Engine