Compound Detail
CHEMBL2348305
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Basic Information
| ChEMBL ID | CHEMBL2348305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKOSKXJRVWVXRI-JTQLQIEISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.1
MW (Da)
3.26
ALogP
4
HBA
3
HBD
75.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proliferating cell nuclear antigen CHEMBL2346488 | IC50 | 6.0 | 5.53 | 1000.0 | 3 |
| DNA ligase 1 CHEMBL5694 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proliferating cell nuclear antigen | IC50 | = | 1000.0 | nM | 6.0 | Binding affinity to full length human PCNA expressed in Escherichia coli BL21(DE... | 27362876 |
| DNA ligase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human DNA ligase 1 | 31499361 |
| Proliferating cell nuclear antigen | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carbox... | 23395113 |
| Proliferating cell nuclear antigen | IC50 | = | 20000.0 | nM | 4.7 | Binding affinity to monoubiquitinated PCNA derived from human GM04312 cells asse... | 27362876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23395113 | 10.1016/j.bmc.2013.01.022 | Proliferating cell nuclear antigen | 7 |
| 23395113 | 10.1016/j.bmc.2013.01.022 | U2OS | 2 |
| 27362876 | 10.1021/acs.jmedchem.6b00596 | Proliferating cell nuclear antigen | 2 |
| 23395113 | 10.1016/j.bmc.2013.01.022 | HeLa | 1 |
| 31499361 | 10.1016/j.ejmech.2019.111657 | DNA ligase 1 | 1 |
Data from ChEMBL 36 via Core Engine