Compound Detail
CHEMBL108840
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Basic Information
| ChEMBL ID | CHEMBL108840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVVFADUSZWDUMT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
1.17
ALogP
8
HBA
2
HBD
126.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.16
IC50 1 meas. best 7.6
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 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 610.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 27.33 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| Vss | 0.27 | l hr-1 kg-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 | = | 25.0 | nM | 7.6 | Inhibitory activity against human recombinant PARP-1 | 12372530 |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 70.0 | nM | 7.16 | Concentration required to inhibit human recombinant PARP-1 was determined using ... | 12372530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372530 | 10.1016/s0960-894x(02)00602-9 | Rattus norvegicus | 4 |
| 12372530 | 10.1016/s0960-894x(02)00602-9 | Poly [ADP-ribose] polymerase 1 | 2 |
| 12372530 | 10.1016/s0960-894x(02)00602-9 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine