Compound Detail
CHEMBL510733
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL510733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOPDCDNHUYDKRE-UFRIGAJXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
-1.34
ALogP
13
HBA
5
HBD
210.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human recombinant PARP1 | 19125579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19125579 | 10.1021/jm800902t | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine