Compound Detail
CHEMBL5419161
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Basic Information
| ChEMBL ID | CHEMBL5419161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VREYQMOSHXUIOX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
0.81
ALogP
6
HBA
1
HBD
104.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| MX1 CHEMBL613704 | IC50 | 7.21 | 7.21 | 61.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.83 | nM | 9.08 | Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.86 | nM | 8.31 | Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
| MX1 | IC50 | = | 61.29 | nM | 7.21 | Cytotoxicity against human MX1 cells harbouring BRCA1 and BRCA2 assessed as inhi... | 37843892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 1 | 2 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 2 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine