Compound Detail
CHEMBL4591736
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Basic Information
| ChEMBL ID | CHEMBL4591736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTXRAJUSWNSALF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
1.88
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.36 | 7.36 | 43.7 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 43.7 | nM | 7.36 | Inhibition of PARP1 (unknown origin) | 27353531 |
| HCT-116 | IC50 | = | 7400.0 | nM | 5.13 | 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