Compound Detail
CHEMBL569224
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O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL569224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNQFIUIKKNSDAO-XUZLZKRQSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
935.0
MW (Da)
4.81
ALogP
18
HBA
7
HBD
282.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Kd | 9.59 | 9.23 | 0.3 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Kd | = | 0.26 | nM | 9.59 | Binding affinity to human ENT1 in HL60 cells by flow cytometry | 19632836 |
| Equilibrative nucleoside transporter 1 | Kd | = | 0.32 | nM | 9.49 | Binding affinity to human ENT1 in Capan1 cells by flow cytometry | 19632836 |
| Equilibrative nucleoside transporter 1 | Kd | = | 0.36 | nM | 9.44 | Binding affinity to human ENT1 in BX-PC3 cells by flow cytometry | 19632836 |
| Equilibrative nucleoside transporter 1 | Kd | = | 0.4 | nM | 9.4 | Binding affinity to human ENT1 in SK-PC1 cells by flow cytometry | 19632836 |
| Equilibrative nucleoside transporter 1 | Kd | = | 0.91 | nM | 9.04 | Binding affinity to human ENT1 in MIA-PaCa2 cells by flow cytometry | 19632836 |
| Equilibrative nucleoside transporter 1 | Kd | = | 3.8 | nM | 8.42 | Binding affinity to human ENT1 in panc1 cells by flow cytometry | 19632836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632836 | 10.1016/j.bmcl.2009.07.017 | Equilibrative nucleoside transporter 1 | 14 |
Data from ChEMBL 36 via Core Engine