Compound Detail
CHEMBL457423
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Basic Information
| ChEMBL ID | CHEMBL457423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISSICOMKRRPVPD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
306.1
MW (Da)
0.72
ALogP
4
HBA
4
HBD
132.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 7.79 | 7.705 | 16.1 | 2 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 16.1 | nM | 7.79 | Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3) | 18937434 |
| Farnesyl pyrophosphate synthase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincu... | 31699606 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 20500.0 | nM | 4.69 | Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preinc... | 31699606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31699606 | 10.1016/j.bmcl.2019.126757 | Geranylgeranyl transferase type-2 | 4 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | Protein farnesyltransferase | 3 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | Farnesyl pyrophosphate synthase | 3 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | Geranylgeranyl transferase type I | 2 |
| 18937434 | 10.1021/jm801003y | Unchecked | 1 |
| 18937434 | 10.1021/jm801003y | Farnesyl pyrophosphate synthase | 1 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | Unchecked | 1 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | Geranylgeranyl pyrophosphate synthase | 1 |
| 31699606 | 10.1016/j.bmcl.2019.126757 | geranylgeranyltransferase type-I | 1 |
Data from ChEMBL 36 via Core Engine