Compound Detail
CHEMBL5171234
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O=c1c(O)c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OS(=O)(=O)O)cc5)oc34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL5171234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRIBXKAMPDYRW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
714.6
MW (Da)
3.79
ALogP
15
HBA
7
HBD
288.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of PARP1 (unknown origin) | 34843914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34843914 | 10.1016/j.bmcl.2021.128480 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine