Compound Detail
CHEMBL3804939
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Basic Information
| ChEMBL ID | CHEMBL3804939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPFZSMPPXPFDAK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.05
ALogP
6
HBA
1
HBD
92.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.72
EC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Tankyrase 1/2 CHEMBL3038515 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsy... | 26985304 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of GST-tagged TNKS1 (1023 to 1327 residues) (unknown origin) autopars... | 26985304 |
| Tankyrase 1/2 | EC50 | = | 1.3 | nM | 8.89 | Inhibition of tankyrase in human DLD1 cells assessed as increase in axin2 level ... | 26985304 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant His-tagged PARP1 autoparsylation expressed in sf... | 26985304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985304 | 10.1021/acsmedchemlett.6b00017 | Tankyrase 1/2 | 1 |
| 26985304 | 10.1021/acsmedchemlett.6b00017 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 26985304 | 10.1021/acsmedchemlett.6b00017 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26985304 | 10.1021/acsmedchemlett.6b00017 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
Data from ChEMBL 36 via Core Engine