Compound Detail
CHEMBL5094672
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O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5094672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBYAUALUCDPPBY-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.4
MW (Da)
4.68
ALogP
7
HBA
6
HBD
182.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.15
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| RPMI-8226 CHEMBL614882 | EC50 | 6.15 | 6.15 | 710.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused ... | 35077178 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli B... | 37982711 |
| RPMI-8226 | EC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... | 35077178 |
| RPMI-8226 | EC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human RPMI-8226 cells assessed as inhibition ... | 37982711 |
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 |
| 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