Compound Detail
CHEMBL4448508
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Basic Information
| ChEMBL ID | CHEMBL4448508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUOVCOIKLNEFGZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
2.30
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 21.8 | nM | 7.66 | Inhibition of PARP1 (unknown origin) | 27353531 |
| HCT-116 | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human HCT116 cells by SRB assay | 27353531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27353531 | 10.1016/j.bmcl.2016.06.045 | Poly [ADP-ribose] polymerase 1 | 4 |
| 27353531 | 10.1016/j.bmcl.2016.06.045 | HCT-116 | 2 |
Data from ChEMBL 36 via Core Engine