Compound Detail
CHEMBL363307
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Basic Information
| ChEMBL ID | CHEMBL363307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKDIFKSYPXLUJS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
194.6
MW (Da)
2.30
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.93 | 5.9233 | 1180.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry | 22365563 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1200.0 | nM | 5.92 | In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) po... | 15293985 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of PARP1 | 20364863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293985 | 10.1021/jm0499256 | ADMET | 3 |
| 22365563 | 10.1016/j.ejmech.2012.02.001 | Poly [ADP-ribose] polymerase 1 | 2 |
| 15293985 | 10.1021/jm0499256 | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine