Compound Detail
CHEMBL4454690
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Basic Information
| ChEMBL ID | CHEMBL4454690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTRBOOAURSCBSQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.34
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylate... | 27561983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 1 | 1 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine