Compound Detail
CHEMBL84096
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Basic Information
| ChEMBL ID | CHEMBL84096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTOQXIXQHAILCA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
2.43
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human recombinant Poly (ADP-ribose) polymerase 1 | 12852955 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of PARP1 | 20364863 |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Effective concentration was determined from in vitro cellular peroxide toxicity ... | 12852955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852955 | 10.1016/s0960-894x(03)00465-7 | Poly [ADP-ribose] polymerase 1 | 1 |
| 12852955 | 10.1016/s0960-894x(03)00465-7 | Unchecked | 1 |
| 20364863 | 10.1021/jm100012m | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine