Compound Detail
CHEMBL4518341
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Basic Information
| ChEMBL ID | CHEMBL4518341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXRWQCMYTRYKQD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
1.78
ALogP
6
HBA
2
HBD
75.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 8.57 | 8.36 | 2.7 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.67 | 7.67 | 21.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.005 | - | Homo sapiens |
| Fu | 0.002 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tankyrase 1/2 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of TNKS/TNKS2 (unknown origin) expressed in HEK293 cells assessed as ... | 32202790 |
| Tankyrase 1/2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of TNKS/TNKS2 (unknown origin) expressed in human DLD1 cells assessed... | 32202790 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 13.6 | nM | 7.87 | Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his... | 32202790 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 21.4 | nM | 7.67 | Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his... | 32202790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202790 | 10.1021/acs.jmedchem.0c00045 | ADMET | 8 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Tankyrase 1/2 | 2 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | No relevant target | 2 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 32202790 | 10.1021/acs.jmedchem.0c00045 | COLO 320DM | 1 |
Data from ChEMBL 36 via Core Engine