Compound Detail
CHEMBL3087936
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Basic Information
| ChEMBL ID | CHEMBL3087936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQMXODSLXCHEMQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.3
MW (Da)
2.95
ALogP
7
HBA
5
HBD
162.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... | 23998921 |
| Farnesyl pyrophosphate synthase | IC50 | = | 14.0 | nM | 7.85 | Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substra... | 24911527 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 2550.0 | nM | 5.59 | In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23998921 | 10.1021/jm400946f | Farnesyl pyrophosphate synthase | 2 |
| 24911527 | 10.1021/jm500629e | Farnesyl pyrophosphate synthase | 2 |
| 23998921 | 10.1021/jm400946f | Hydroxyapatite | 1 |
| 23998921 | 10.1021/jm400946f | Geranylgeranyl pyrophosphate synthase | 1 |
| 24911527 | 10.1021/jm500629e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine