Compound Detail
CHEMBL249026
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Basic Information
| ChEMBL ID | CHEMBL249026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCEUIALTZODGFY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
5.05
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1333.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 54.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human PARP1 | 17804225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Brain | 2 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Plasma | 2 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Poly [ADP-ribose] polymerase 1 | 1 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Liver | 1 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine