Compound Detail
CHEMBL401843
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Basic Information
| ChEMBL ID | CHEMBL401843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOFDUAJQRUYHBR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
4.09
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.1 | 7.95 | 8.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL5691 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human PARP1 | 17804225 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human recombinant PARP1 | 19125579 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of calf thymus PARP-1 | 27416328 |
| Unchecked | IC50 | = | 167.0 | nM | 6.78 | Inhibition of calf thymus PARP-2 | 27416328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804225 | 10.1016/j.bmcl.2007.07.091 | Poly [ADP-ribose] polymerase 1 | 1 |
| 19125579 | 10.1021/jm800902t | Poly [ADP-ribose] polymerase 1 | 1 |
| 27416328 | 10.1021/acs.jmedchem.6b00055 | Poly [ADP-ribose] polymerase 1 | 1 |
| 27416328 | 10.1021/acs.jmedchem.6b00055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine