Compound Detail
CHEMBL5395051
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O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3cn[nH]c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL5395051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFYOIHJFDRFZTI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.3
MW (Da)
3.34
ALogP
7
HBA
7
HBD
210.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli B... | 37982711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Geranylgeranyl pyrophosphate synthase | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine