Compound Detail
CHEMBL4447860
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4447860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQXSCVLTMKYEAN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595613 |
| Active Moiety | CHEMBL4595613 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
0.64
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 54.0 | nM | 7.27 | 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 | SW-620 | 2 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | MDA-MB-468 | 2 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 2 | 1 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine