Compound Detail
CHEMBL5082193
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COc1ccc([C@@H](OC(C)C)C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL5082193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOENAZLLPOCDBA-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.5
MW (Da)
4.66
ALogP
9
HBA
6
HBD
200.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused ... | 35077178 |
| Farnesyl pyrophosphate synthase | IC50 | = | 730.0 | nM | 6.14 | Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated f... | 35077178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35077178 | 10.1021/acs.jmedchem.1c01913 | Geranylgeranyl pyrophosphate synthase | 1 |
| 35077178 | 10.1021/acs.jmedchem.1c01913 | RPMI-8226 | 1 |
| 35077178 | 10.1021/acs.jmedchem.1c01913 | Farnesyl pyrophosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine