Compound Detail
CHEMBL5441085
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Basic Information
| ChEMBL ID | CHEMBL5441085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQIOQHHMRDIBKU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
0.27
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.52 | 8.4667 | 3.0 | 3 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 5.59 | 5.59 | 2570.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.09 | 4.09 | 81670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.05 | nM | 8.52 | Inhibition of PARP1 CD (unknown origin) by colorimetric assay | 36989813 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.05 | nM | 8.52 | Inhibition of PARP1 (unknown origin) | 38838546 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of human PARP1 | 38838546 |
| MDA-MB-436 | IC50 | = | 2570.0 | nM | 5.59 | Antiproliferative activity against human MDA-MB-436 cells | 38838546 |
| WI-38 | IC50 | = | 81670.0 | nM | 4.09 | Cytotoxicity against human WI-38 cells assessed as reduction in cell viability i... | 38838546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38838546 | 10.1016/j.ejmech.2024.116535 | Poly [ADP-ribose] polymerase 1 | 2 |
| 36989813 | 10.1016/j.ejmech.2023.115300 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38838546 | 10.1016/j.ejmech.2024.116535 | MDA-MB-436 | 1 |
| 38838546 | 10.1016/j.ejmech.2024.116535 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine