Compound Detail
CHEMBL435073
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Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL435073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDFLFKTXUWPNMV-VZZOBAOTSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
-1.95
ALogP
12
HBA
5
HBD
201.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.35 | 7.35 | 44.7 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.39 | 6.39 | 407.4 | 2 |
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 PARP1 | 20364863 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 44.67 | nM | 7.35 | Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... | 24900770 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of ARTD1 (unknown origin) | 24900770 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... | 24900770 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 407.38 | nM | 6.39 | Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... | 24900770 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... | 24900770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20364863 | 10.1021/jm100012m | Rattus norvegicus | 2 |
| 24900770 | 10.1021/ml400292s | Poly [ADP-ribose] polymerase tankyrase-2 | 2 |
| 24900770 | 10.1021/ml400292s | Poly [ADP-ribose] polymerase tankyrase-1 | 2 |
| 20364863 | 10.1021/jm100012m | Poly [ADP-ribose] polymerase 1 | 1 |
| 24900770 | 10.1021/ml400292s | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine