Compound Detail
CHEMBL5205895
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COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCn3cnc4c(OCc5ccccc5)nc(N)nc43)c2c1
Basic Information
| ChEMBL ID | CHEMBL5205895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANCPKSTYVAEJTQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.1
MW (Da)
5.50
ALogP
11
HBA
2
HBD
131.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calf thymus DNA CHEMBL612514 | Kd | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calf thymus DNA | Kd | = | 13400.0 | nM | 4.87 | Binding affinity to calf thymus DNA assessed as intercalation by measuring disso... | 34731767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34731767 | 10.1016/j.ejmech.2021.113909 | No relevant target | 9 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | T98G | 4 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | Calf thymus DNA | 3 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | Methylated-DNA--protein-cysteine methyltransferase | 3 |
Data from ChEMBL 36 via Core Engine