Compound Detail
CHEMBL121765
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Basic Information
| ChEMBL ID | CHEMBL121765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCMGIFLIMIXLTP-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
0.97
ALogP
2
HBA
2
HBD
71.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.0
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 7.0 | 7.0 | 99.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 99.0 | nM | 7.0 | In vitro inhibition against human full length PARP protein | 11063605 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 99.0 | nM | 7.0 | Inhibition of PARP1 | 18586490 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1000.0 | nM | 6.0 | The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition | 11689065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063605 | 10.1021/jm000950v | Poly [ADP-ribose] polymerase 1 | 1 |
| 11689065 | 10.1021/jm010116l | Poly [ADP-ribose] polymerase 1 | 1 |
| 18586490 | 10.1016/j.bmcl.2008.06.023 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine