Compound Detail
CHEMBL196444
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Basic Information
| ChEMBL ID | CHEMBL196444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQSZNYLPVBOGPO-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
1
Known Names
Molecular Properties
351.3
MW (Da)
2.31
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.3 | 8.3 | 5.0 | 3 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.g-1 | Mus musculus |
| CL | 1.0 | mL.min-1.g-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 | = | 5.0 | nM | 8.3 | Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1) | 15837300 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant PARP1 | 19125579 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PARP1 (unknown origin) | 32717529 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 12.0 | nM | 7.92 | Inhibition of PARP1 (unknown origin) | 32717529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 32717529 | 10.1016/j.ejmech.2020.112570 | Poly [ADP-ribose] polymerase 1 | 2 |
| 15837300 | 10.1016/j.bmcl.2005.03.026 | Poly [ADP-ribose] polymerase 1 | 1 |
| 15837300 | 10.1016/j.bmcl.2005.03.026 | HeLa | 1 |
| 15837300 | 10.1016/j.bmcl.2005.03.026 | ADMET | 1 |
| 19125579 | 10.1021/jm800902t | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine