Compound Detail
CHEMBL196559
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Basic Information
| ChEMBL ID | CHEMBL196559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJMJJWLKXRWMKJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
2.64
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.9 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1) | 15837300 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant PARP1 | 19125579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837300 | 10.1016/j.bmcl.2005.03.026 | Poly [ADP-ribose] polymerase 1 | 1 |
| 15837300 | 10.1016/j.bmcl.2005.03.026 | ADMET | 1 |
| 19125579 | 10.1021/jm800902t | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine