Compound Detail
CHEMBL5191912
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Basic Information
| ChEMBL ID | CHEMBL5191912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAYXPOVVNWSHEE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
2.80
ALogP
6
HBA
1
HBD
74.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.0 | 8.675 | 1.0 | 2 |
| DLD-1 CHEMBL614285 | IC50 | 7.18 | 6.0 | 66.0 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.81 | 6.005 | 154.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PARP-1 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.51 | nM | 8.35 | Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| DLD-1 | IC50 | = | 65.97 | nM | 7.18 | Antiproliferative activity against human DLD-1 cells harbouring BRCA-2 mutant as... | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 154.0 | nM | 6.81 | Inhibition of PARP-2 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 6303.0 | nM | 5.2 | Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| DLD-1 | IC50 | = | 15210.0 | nM | 4.82 | Antiproliferative activity against human DLD-1 cells harbouring wild type BRCA a... | 36343904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 1 | 2 |
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 2 | 2 |
| 36343904 | 10.1016/j.bmcl.2022.129046 | DLD-1 | 2 |
Data from ChEMBL 36 via Core Engine