Compound Detail
CHEMBL5571078
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Basic Information
| ChEMBL ID | CHEMBL5571078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQBRQCKPAGPOLL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.19
ALogP
10
HBA
1
HBD
104.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4438.14 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5285.59 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.76 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.885 | ug.mL-1 | Rattus norvegicus |
| F | 83.97 | % | Rattus norvegicus |
| T1/2 | 2.783 | hr | Homo sapiens |
| T1/2 | 5.82 | hr | Rattus norvegicus |
| T1/2 | 1.76 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF m... | 38117951 |
| HCT-116 | IC50 | = | 67.98 | nM | 7.17 | Inhibition of colony formation in human HCT-116 cells preincubated with compound... | 38117951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38117951 | 10.1021/acs.jmedchem.3c01338 | ADMET | 12 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | Unchecked | 9 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | DNA-dependent protein kinase catalytic subunit | 3 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | HCT-116 | 2 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38117951 | 10.1021/acs.jmedchem.3c01338 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine