Compound Detail
CHEMBL3326852
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Basic Information
| ChEMBL ID | CHEMBL3326852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJPXWRPQEOTGRW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
2.68
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| DNA polymerase eta CHEMBL5542 | IC50 | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 390.0 | nM | 6.41 | Anticancer activity against human NCI-H1944 cells by HTS assay | 25139569 |
| DNA polymerase eta | IC50 | = | 33500.0 | nM | 4.47 | Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... | 36621139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NON-PROTEIN TARGET | 9 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H157 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | A549 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H1792 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H522 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | HOP-62 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | M14 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | HeLa | 1 |
| 36621139 | 10.1016/j.ejmech.2022.115044 | DNA polymerase eta | 1 |
Data from ChEMBL 36 via Core Engine