Compound Detail
CHEMBL3594130
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Basic Information
| ChEMBL ID | CHEMBL3594130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEXRIGFWUUMZHO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
2.85
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein polybromo-1 CHEMBL1795184 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein polybromo-1 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to H... | 36227159 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... | 26183543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36227159 | 10.1021/acs.jmedchem.2c00864 | Protein polybromo-1 | 2 |
| 26183543 | 10.1016/j.bmc.2015.06.063 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
Data from ChEMBL 36 via Core Engine