Compound Detail
CHEMBL1958308
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Basic Information
| ChEMBL ID | CHEMBL1958308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABDORWWQVSSDH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.94
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Kd 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | Kd | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | Kd | 6.28 | 6.28 | 520.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 | Kd | = | 21.0 | nM | 7.68 | Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly... | 29934219 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-glucopyranoside ... | 28497968 |
| Poly [ADP-ribose] polymerase tankyrase-1 | Kd | = | 520.0 | nM | 6.28 | Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 ... | 29934219 |
| A549 | IC50 | = | 4700.0 | nM | 5.33 | Growth inhibition of human A549 cells after 72 hrs by MTT assay | 29934219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424614 | 10.1016/j.ejmech.2011.12.039 | Staphylococcus aureus | 4 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | Enterococcus | 2 |
| 28497968 | 10.1021/acs.jnatprod.7b00250 | Unchecked | 2 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | Candida albicans | 1 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | Aspergillus fumigatus | 1 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | HL-60 | 1 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | PC-3 | 1 |
| 22424614 | 10.1016/j.ejmech.2011.12.039 | MOLT-4 | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | A549 | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Unchecked | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Poly [ADP-ribose] polymerase 1 | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Casein kinase II alpha/beta | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 29934219 | 10.1016/j.bmc.2018.06.019 | Bromodomain-containing protein 9 | 1 |
Data from ChEMBL 36 via Core Engine