Compound Detail
CHEMBL4449082
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C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4449082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUPFZKALLNBBV-CALCHBBNSA-N |
6
Targets
11
Activities
1
Assay Types
25
PK Parameters
20
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
2.42
ALogP
7
HBA
1
HBD
85.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tankyrase 1/2 CHEMBL3038515 | IC50 | 9.52 | 9.015 | 0.3 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 7.44 | 7.44 | 36.0 | 2 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.41 | 7.41 | 39.0 | 2 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.91 | 5.91 | 1240.0 | 2 |
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 5.09 | 5.09 | 8053.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 4.74 | 4.74 | 18187.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 309940.27 | ng.hr.mL-1 | Mus musculus |
| AUC | 303302.34 | ng.hr.mL-1 | Mus musculus |
| AUC | 16855.24 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 135822.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 166458.86 | ng.hr.mL-1 | Mus musculus |
| CL | 3.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 102000.0 | nM | Mus musculus |
| Cmax | 121000.0 | nM | Mus musculus |
| Cmax | 12670.0 | nM | Rattus norvegicus |
| Cmax | 75600.0 | nM | Mus musculus |
| Cmax | 76600.0 | nM | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Mus musculus |
| Fu | 0.003 | - | Homo sapiens |
| Fu | 0.006 | - | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Mus musculus |
| T1/2 | 3.61 | hr | Rattus norvegicus |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.33 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine