Compound Detail
CHEMBL251029
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Basic Information
| ChEMBL ID | CHEMBL251029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTHFDNGPDMXTQU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
4.30
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.58 | 7.58 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 26.0 | nM | 7.58 | In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) po... | 15293985 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human PARP1 | 17804225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293985 | 10.1021/jm0499256 | ADMET | 4 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Brain | 2 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Plasma | 2 |
| 15293985 | 10.1021/jm0499256 | Poly [ADP-ribose] polymerase 1 | 1 |
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine