Compound Detail
CHEMBL3087934
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Basic Information
| ChEMBL ID | CHEMBL3087934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEDNYBHZZJXBDK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.3
MW (Da)
3.43
ALogP
6
HBA
5
HBD
152.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.68 | 7.66 | 21.0 | 2 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 5.82 | 5.705 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... | 23998921 |
| Farnesyl pyrophosphate synthase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by ... | 30016091 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... | 30016091 |
| 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 | 3 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Geranylgeranyl pyrophosphate synthase | 2 |
| 23998921 | 10.1021/jm400946f | Hydroxyapatite | 1 |
| 23998921 | 10.1021/jm400946f | Geranylgeranyl pyrophosphate synthase | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Farnesyl pyrophosphate synthase | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine