Compound Detail
CHEMBL4435879
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Basic Information
| ChEMBL ID | CHEMBL4435879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBGORSWTCHSEMS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.01
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.72
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| MDA-MB-468 CHEMBL614335 | EC50 | 4.72 | 4.72 | 18900.0 | 1 |
| SW-620 CHEMBL612262 | EC50 | 4.28 | 4.28 | 52600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of PARP-2 (unknown origin) after 1 hr in presence of NAD+/biotinylate... | 27561983 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylate... | 27561983 |
| MDA-MB-468 | EC50 | = | 18900.0 | nM | 4.72 | Growth inhibition of human MDA-MB-468 cells after 72 hrs by SRB assay | 27561983 |
| SW-620 | EC50 | = | 52600.0 | nM | 4.28 | Growth inhibition of human SW620 cells after 72 hrs by SRB assay | 27561983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 1 | 4 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | SW-620 | 2 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | MDA-MB-468 | 2 |
| 27561983 | 10.1016/j.bmc.2016.08.016 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine