Compound Detail
CHEMBL3351002
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C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
Basic Information
| ChEMBL ID | CHEMBL3351002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOGKCMJMDRGRLC-MDWXPYCMSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
818.5
MW (Da)
-3.83
ALogP
24
HBA
10
HBD
401.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Ki 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 4E CHEMBL5636 | IC50 | 5.96 | 5.94 | 1100.0 | 2 |
| Eukaryotic translation initiation factor 4E CHEMBL5636 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 30.8 | /uM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 4E | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated... | 19269171 |
| Eukaryotic translation initiation factor 4E | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated... | 19269171 |
| Eukaryotic translation initiation factor 4E | Ki | = | 4100.0 | nM | 5.39 | Inhibition of eukaryotic initiation factor 4E in micrococcal nuclease-pretreated... | 19269171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269171 | 10.1016/j.bmcl.2009.02.053 | Eukaryotic translation initiation factor 4E | 4 |
| 19269171 | 10.1016/j.bmcl.2009.02.053 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine