Compound Detail
CHEMBL4646640
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O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccnc2cccnc12
Basic Information
| ChEMBL ID | CHEMBL4646640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARDLHSGXMZNXNJ-WKILWMFISA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.9
MW (Da)
4.00
ALogP
8
HBA
1
HBD
111.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 10.32 | 10.32 | 0.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Homo sapiens |
| T1/2 | 0.05 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tankyrase 1/2 | IC50 | = | 0.048 | nM | 10.32 | Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as... | 32511917 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presen... | 32511917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32511917 | 10.1021/acs.jmedchem.0c00208 | ADMET | 6 |
| 32511917 | 10.1021/acs.jmedchem.0c00208 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 32511917 | 10.1021/acs.jmedchem.0c00208 | Tankyrase 1/2 | 1 |
| 32511917 | 10.1021/acs.jmedchem.0c00208 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine