Compound Detail
CHEMBL545507
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Basic Information
| ChEMBL ID | CHEMBL545507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGJCFXRTKWJQAG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194010 |
| Active Moiety | CHEMBL1194010 |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.99
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.9
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| P388 CHEMBL389 | EC50 | 5.9 | 5.9 | 1270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 11812.58 | nM | Rattus norvegicus |
| Cmax | 38.4 | ug g-1 | Rattus norvegicus |
| Cmax | 1.44 | ug g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 142.0 | nM | 6.85 | Inhibitory activity against Poly (ADP-ribose) polymerase 1 | 12825952 |
| P388 | EC50 | = | 1270.0 | nM | 5.9 | Effective concentration required to inhibit P388D1 cell death by 50% | 12825952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825952 | 10.1021/jm030109s | Rattus norvegicus | 7 |
| 12825952 | 10.1021/jm030109s | Poly [ADP-ribose] polymerase 1 | 1 |
| 12825952 | 10.1021/jm030109s | P388 | 1 |
Data from ChEMBL 36 via Core Engine