Compound Detail
CHEMBL2431798
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O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@@H]3[C@H](C2)[C@@H]2C=C[C@H]3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL2431798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMZZEZMOHPNZKY-ZIEJVCCYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.75
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 6.88 | 6.88 | 131.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tankyrase 1/2 | IC50 | = | 131.0 | nM | 6.88 | Inhibition of tankyrase1/2 (unknown origin) | 24116873 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... | 24116873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24116873 | 10.1021/jm401463y | Tankyrase 1/2 | 1 |
| 24116873 | 10.1021/jm401463y | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
Data from ChEMBL 36 via Core Engine