Compound Detail
CHEMBL259026
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O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL259026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZVWVRVNMXTDAK-UHFFFAOYSA-N |
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
3.85
ALogP
5
HBA
6
HBD
181.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.7
Ki 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Geranylgeranyl pyrophosphate synthase BTS1 CHEMBL1075251 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Geranylgeranyl pyrophosphate synthase BTS1 CHEMBL1075251 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.38 | 5.87 | 420.0 | 3 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 5.6 | 5.5833 | 2511.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | Ki | = | 70.0 | nM | 7.16 | Binding affinity to human GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase BTS1 | Ki | = | 80.0 | nM | 7.1 | Binding affinity to Saccharomyces cerevisiae GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase BTS1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Saccharomyces cerevisiae GGPPS | 17535895 |
| Unchecked | IC50 | = | 420.0 | nM | 6.38 | Inhibition of Sulfolobus solfataricus HPPS | 17535895 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Escherichia coli UPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | 18800762 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2690.0 | nM | 5.57 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | 18800762 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Escherichia coli OPPS | 17535895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17535895 | 10.1073/pnas.0702254104 | Unchecked | 4 |
| 17535895 | 10.1073/pnas.0702254104 | Geranylgeranyl pyrophosphate synthase BTS1 | 2 |
| 17535895 | 10.1073/pnas.0702254104 | Geranylgeranyl pyrophosphate synthase | 2 |
| 18800762 | 10.1021/jm800325y | Geranylgeranyl pyrophosphate synthase | 2 |
Data from ChEMBL 36 via Core Engine