Compound Detail
CHEMBL468589
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Basic Information
| ChEMBL ID | CHEMBL468589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHJMODAVTYPZRG-OVCLIPMQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
3.01
ALogP
4
HBA
3
HBD
58.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA ligase 1 CHEMBL5694 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA ligase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation a... | 18630893 |
| ADMET | IC50 | = | 70000.0 | nM | 4.16 | Growth inhibition of human MCF10A cells at 50 uM by MTT assay relative to contro... | 18630893 |
| HCT-116 | IC50 | = | 70000.0 | nM | 4.16 | Growth inhibition of human HCT116 cells at 50 uM by MTT assay relative to contro... | 18630893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630893 | 10.1021/jm8001668 | DNA ligase 1 | 3 |
| 18630893 | 10.1021/jm8001668 | No relevant target | 1 |
| 18630893 | 10.1021/jm8001668 | ADMET | 1 |
| 18630893 | 10.1021/jm8001668 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine