Compound Detail
CHEMBL4471037
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Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4471037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPDANLKDLANWSG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.4
MW (Da)
3.97
ALogP
7
HBA
6
HBD
182.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
EC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.43 | 7.215 | 37.0 | 2 |
| RPMI-8226 CHEMBL614882 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Esche... | 30016091 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... | 30016091 |
| RPMI-8226 | EC50 | = | 720.0 | nM | 6.14 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTT assa... | 30016091 |
| Farnesyl pyrophosphate synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by ... | 30016091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Geranylgeranyl pyrophosphate synthase | 2 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | RPMI-8226 | 2 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Farnesyl pyrophosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine