Compound Detail
CHEMBL4564934
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COc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4564934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQDLCRSLKGGECD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.4
MW (Da)
3.67
ALogP
8
HBA
6
HBD
191.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.07 | 7.055 | 85.0 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... | 30016091 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 92.0 | nM | 7.04 | Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Esche... | 30016091 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by ... | 30016091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Geranylgeranyl pyrophosphate synthase | 2 |
| 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