Compound Detail
CHEMBL1726644
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Basic Information
| ChEMBL ID | CHEMBL1726644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXTIBESZPYLRRI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
3.56
ALogP
4
HBA
1
HBD
66.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9058.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli ... | 24388690 |
| Unchecked | IC50 | = | 9058.0 | nM | 5.04 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| 24388690 | 10.1016/j.bmcl.2013.12.048 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine