Compound Detail
CHEMBL5180001
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Basic Information
| ChEMBL ID | CHEMBL5180001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDLSZSGNSLBEQ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
1.81
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.47 | 8.78 | 0.3 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 7.75 | 6.96 | 18.0 | 2 |
| DLD-1 CHEMBL614285 | IC50 | 7.33 | 6.43 | 46.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.34 | nM | 9.47 | Inhibition of PARP-1 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 8.14 | nM | 8.09 | Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of PARP-2 (unknown origin) | 36343904 |
| DLD-1 | IC50 | = | 46.81 | nM | 7.33 | Antiproliferative activity against human DLD-1 cells harbouring BRCA-2 mutant as... | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 677.5 | nM | 6.17 | Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| DLD-1 | IC50 | = | 2980.0 | nM | 5.53 | 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 | 3 |
| 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