Compound Detail
CHEMBL3353071
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COc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3353071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIYNXCXTJKFSCB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
3.93
ALogP
12
HBA
0
HBD
114.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 7.75 | 7.75 | 17.7 | 1 |
| Equilibrative nucleoside transporter 2 CHEMBL1287614 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | IC50 | = | 17.7 | nM | 7.75 | Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-... | 25454272 |
| Equilibrative nucleoside transporter 2 | IC50 | = | 1080.0 | nM | 5.97 | Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine u... | 25454272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454272 | 10.1016/j.bmcl.2014.10.026 | Equilibrative nucleoside transporter 1 | 1 |
| 25454272 | 10.1016/j.bmcl.2014.10.026 | Equilibrative nucleoside transporter 2 | 1 |
Data from ChEMBL 36 via Core Engine