Compound Detail
CHEMBL3353077
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COc1cc(C(=O)NCCCN2CCCN(CCCNC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3353077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJPAIMWSKBWYCJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
2.69
ALogP
10
HBA
2
HBD
120.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 7.03 | 7.03 | 93.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | IC50 | = | 93.9 | nM | 7.03 | Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-... | 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