Compound Detail
CHEMBL213490
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Basic Information
| ChEMBL ID | CHEMBL213490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXQQNSYZOQHKHD-UHFFFAOYSA-N |
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names
Molecular Properties
434.3
MW (Da)
3.56
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.16
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase BTS1 CHEMBL1075251 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Geranylgeranyl pyrophosphate synthase BTS1 CHEMBL1075251 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.29 | 430.0 | 3 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 5.7 | 5.6833 | 1995.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase BTS1 | Ki | = | 30.0 | nM | 7.52 | Binding affinity to Saccharomyces cerevisiae GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase | Ki | = | 60.0 | nM | 7.22 | Binding affinity to human GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase BTS1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Saccharomyces cerevisiae GGPPS | 17535895 |
| Unchecked | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Escherichia coli OPPS | 17535895 |
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Sulfolobus solfataricus HPPS | 17535895 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | Inhibition of Escherichia coli UPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | 18800762 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human GGPPS | 17535895 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2140.0 | nM | 5.67 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | 18800762 |
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 |
| 16970405 | 10.1021/jm060280e | MCF7 | 1 |
| 16970405 | 10.1021/jm060280e | NCI-H460 | 1 |
| 16970405 | 10.1021/jm060280e | SF-268 | 1 |
Data from ChEMBL 36 via Core Engine