Compound Detail
CHEMBL348601
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COc1ccc(CNc2nc(N(CCO)CCO)nc3c(NCc4ccc(OC)cc4)nc(N(CCO)CCO)nc23)cc1
Basic Information
| ChEMBL ID | CHEMBL348601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLCHOQKGZQGCKW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
1.24
ALogP
14
HBA
6
HBD
181.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Exopolyphosphatase PRUNE1 CHEMBL2079850 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Exopolyphosphatase PRUNE1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of purified human prune assessed as reduction of cAMP-phosphodiestera... | 23059542 |
| L1210 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of [3H]thymidine uptake in L1210 cells | 15369395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369395 | 10.1021/jm040772w | L1210 | 6 |
| 10741559 | 10.1016/s0960-894x(00)00053-6 | L1210 | 3 |
| 23059542 | 10.1016/j.ejmech.2012.08.020 | Exopolyphosphatase PRUNE1 | 2 |
| 23059542 | 10.1016/j.ejmech.2012.08.020 | NON-PROTEIN TARGET | 2 |
| 23059542 | 10.1016/j.ejmech.2012.08.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine