Compound Detail
CHEMBL418813
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Basic Information
| ChEMBL ID | CHEMBL418813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVXDVFBMUQEHCO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185519 |
| Active Moiety | CHEMBL1185519 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.02
ALogP
5
HBA
1
HBD
52.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.87
IC50 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| P388 CHEMBL389 | EC50 | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 112.0 | nM | 6.95 | Inhibitory activity against Poly (ADP-ribose) polymerase 1 | 12825952 |
| P388 | EC50 | = | 135.0 | nM | 6.87 | Effective concentration required to inhibit P388D1 cell death by 50% | 12825952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825952 | 10.1021/jm030109s | Poly [ADP-ribose] polymerase 1 | 1 |
| 12825952 | 10.1021/jm030109s | P388 | 1 |
Data from ChEMBL 36 via Core Engine