Compound Detail
CHEMBL2347862
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Basic Information
| ChEMBL ID | CHEMBL2347862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFWLGYOMOJOLFV-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.3
MW (Da)
2.72
ALogP
6
HBA
5
HBD
152.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Kd 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.66 | 7.035 | 22.0 | 4 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | Kd | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... | 23998921 |
| Farnesyl pyrophosphate synthase | IC50 | = | 22.0 | nM | 7.66 | Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substra... | 24911527 |
| Farnesyl pyrophosphate synthase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of human recombinant N-terminal His6-tagged FPPS transfected in Esche... | 23477945 |
| Farnesyl pyrophosphate synthase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... | 23998921 |
| Farnesyl pyrophosphate synthase | Kd | = | 3200.0 | nM | 5.5 | Binding affinity to human FPPS by isothermal titration colorimetry in absence of... | 24911527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24911527 | 10.1021/jm500629e | Farnesyl pyrophosphate synthase | 3 |
| 23998921 | 10.1021/jm400946f | Farnesyl pyrophosphate synthase | 2 |
| 23477945 | 10.1016/j.bmc.2013.02.006 | Farnesyl pyrophosphate synthase | 1 |
| 23998921 | 10.1021/jm400946f | Geranylgeranyl pyrophosphate synthase | 1 |
| 24911527 | 10.1021/jm500629e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine