Compound Detail
CHEMBL446861
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Basic Information
| ChEMBL ID | CHEMBL446861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLYHUQDZTGYOSR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
1.32
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.03 | 7.03 | 92.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 92.7 | nM | 7.03 | Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [a... | 18713665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18713665 | 10.1016/j.bmcl.2008.07.091 | Poly [ADP-ribose] polymerase 1 | 2 |
| 18713665 | 10.1016/j.bmcl.2008.07.091 | HCT-116 | 1 |
| 18713665 | 10.1016/j.bmcl.2008.07.091 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine